REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1g0i_1_B DATA FIRST_RESID 301 DATA SEQUENCE MKWDEIGKNI AKEIEKEILP YFGRKDKSYV VGTSPSGDET EIFDKISEDI DATA SEQUENCE ALKYLKSLNV NIVSEELGVI DNSSEWTVVI DPIDGSFNFI NGIPFFAFCF DATA SEQUENCE GVFKNNEPYY GLTYEFLTKS FYEAYKGKGA YLNGRKIKVK DFNPNNIVIS DATA SEQUENCE YYPSKKIDLE KLRNKVKRVR IFGAFGLEMC YVAKGTLDAV FDVRPKVRAV DATA SEQUENCE DIASSYIICK EAGALITDEN GDELKFDLNA TDRLNIIVAN SKEMLDIILD DATA SEQUENCE LL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 301 M HA 0.000 nan 4.480 nan 0.000 0.227 301 M C 0.000 176.175 176.300 -0.209 0.000 1.140 301 M CA 0.000 55.215 55.300 -0.142 0.000 0.988 301 M CB 0.000 32.523 32.600 -0.128 0.000 1.302 302 K N 1.053 121.362 120.400 -0.152 0.000 2.149 302 K HA 0.245 4.565 4.320 -0.000 0.000 0.245 302 K C 0.282 176.820 176.600 -0.102 0.000 1.024 302 K CA 0.445 56.638 56.287 -0.157 0.000 0.899 302 K CB 0.436 32.902 32.500 -0.056 0.000 1.038 302 K HN 0.631 nan 8.250 nan 0.000 0.496 303 W N 0.861 122.178 121.300 0.028 0.000 2.338 303 W HA -0.214 4.446 4.660 -0.000 0.000 0.304 303 W C 1.614 178.206 176.519 0.121 0.000 1.212 303 W CA 1.199 58.611 57.345 0.112 0.000 1.264 303 W CB 0.013 29.570 29.460 0.161 0.000 1.142 303 W HN 0.702 nan 8.180 nan 0.000 0.512 304 D N 0.224 120.635 120.400 0.018 0.000 2.117 304 D HA -0.189 4.451 4.640 -0.000 0.000 0.198 304 D C 1.465 177.804 176.300 0.064 0.000 0.982 304 D CA 1.325 55.359 54.000 0.056 0.000 0.828 304 D CB -1.060 39.628 40.800 -0.187 0.000 0.967 304 D HN 0.347 nan 8.370 nan 0.000 0.464 305 E N 0.767 120.965 120.200 -0.002 0.000 2.130 305 E HA -0.171 4.179 4.350 -0.000 0.000 0.196 305 E C 2.438 179.042 176.600 0.006 0.000 0.998 305 E CA 0.636 57.018 56.400 -0.030 0.000 0.806 305 E CB -0.179 29.493 29.700 -0.047 0.000 0.738 305 E HN 0.373 nan 8.360 nan 0.000 0.459 306 I N 0.988 121.603 120.570 0.075 0.000 2.058 306 I HA -0.234 3.936 4.170 -0.000 0.000 0.235 306 I C 2.670 178.734 176.117 -0.089 0.000 1.053 306 I CA 1.626 62.992 61.300 0.109 0.000 1.313 306 I CB -0.816 37.377 38.000 0.322 0.000 1.039 306 I HN 0.142 nan 8.210 nan 0.000 0.396 307 G N 0.576 109.258 108.800 -0.197 0.000 2.529 307 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.219 307 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.219 307 G C 1.701 176.482 174.900 -0.198 0.000 1.177 307 G CA 1.123 45.865 45.100 -0.596 0.000 0.773 307 G HN 0.318 nan 8.290 nan 0.000 0.573 308 K N 0.233 120.603 120.400 -0.050 0.000 2.044 308 K HA -0.125 4.195 4.320 -0.000 0.000 0.210 308 K C 2.349 178.875 176.600 -0.125 0.000 1.049 308 K CA 1.239 57.494 56.287 -0.054 0.000 0.927 308 K CB -0.387 31.981 32.500 -0.219 0.000 0.713 308 K HN 0.348 nan 8.250 nan 0.000 0.443 309 N N 0.927 119.550 118.700 -0.128 0.000 2.007 309 N HA -0.204 4.536 4.740 -0.000 0.000 0.197 309 N C 2.015 177.366 175.510 -0.265 0.000 1.050 309 N CA 1.748 54.728 53.050 -0.116 0.000 0.856 309 N CB -0.301 38.194 38.487 0.014 0.000 1.050 309 N HN 0.102 nan 8.380 nan 0.000 0.423 310 I N 1.372 121.669 120.570 -0.455 0.000 2.113 310 I HA -0.337 3.833 4.170 -0.000 0.000 0.242 310 I C 2.547 178.288 176.117 -0.627 0.000 1.057 310 I CA 1.522 62.423 61.300 -0.664 0.000 1.314 310 I CB -0.571 37.042 38.000 -0.646 0.000 1.022 310 I HN 0.188 nan 8.210 nan 0.000 0.408 311 A N 0.645 123.089 122.820 -0.627 0.000 1.902 311 A HA -0.181 4.138 4.320 -0.000 0.000 0.217 311 A C 2.373 179.819 177.584 -0.231 0.000 1.181 311 A CA 1.494 53.159 52.037 -0.621 0.000 0.623 311 A CB -0.401 18.375 19.000 -0.373 0.000 0.818 311 A HN 0.340 nan 8.150 nan 0.000 0.443 312 K N -0.527 119.753 120.400 -0.199 0.000 2.025 312 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 312 K C 2.093 178.693 176.600 -0.001 0.000 1.049 312 K CA 1.542 57.802 56.287 -0.046 0.000 0.933 312 K CB -0.202 32.276 32.500 -0.036 0.000 0.714 312 K HN 0.701 nan 8.250 nan 0.000 0.438 313 E N 1.528 121.681 120.200 -0.079 0.000 2.038 313 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 313 E C 1.989 178.563 176.600 -0.042 0.000 1.000 313 E CA 1.302 57.667 56.400 -0.057 0.000 0.803 313 E CB -0.211 29.420 29.700 -0.115 0.000 0.750 313 E HN 0.204 nan 8.360 nan 0.000 0.448 314 I N 1.018 121.526 120.570 -0.104 0.000 2.248 314 I HA -0.315 3.855 4.170 -0.000 0.000 0.248 314 I C 2.644 178.794 176.117 0.055 0.000 1.107 314 I CA 1.722 62.987 61.300 -0.058 0.000 1.373 314 I CB -0.343 37.589 38.000 -0.114 0.000 1.055 314 I HN 0.383 nan 8.210 nan 0.000 0.418 315 E N 1.608 121.948 120.200 0.235 0.000 2.049 315 E HA -0.333 4.017 4.350 -0.000 0.000 0.198 315 E C 2.211 178.884 176.600 0.121 0.000 1.007 315 E CA 2.163 58.757 56.400 0.323 0.000 0.809 315 E CB -0.086 29.875 29.700 0.435 0.000 0.749 315 E HN 0.554 nan 8.360 nan 0.000 0.450 316 K N -0.156 120.304 120.400 0.100 0.000 2.062 316 K HA -0.122 4.198 4.320 -0.000 0.000 0.205 316 K C 1.915 178.554 176.600 0.066 0.000 1.051 316 K CA 1.293 57.627 56.287 0.079 0.000 0.941 316 K CB -0.063 32.479 32.500 0.069 0.000 0.719 316 K HN -0.025 nan 8.250 nan 0.000 0.440 317 E N 0.979 121.204 120.200 0.043 0.000 2.265 317 E HA -0.126 4.223 4.350 -0.000 0.000 0.196 317 E C 1.789 178.426 176.600 0.061 0.000 0.996 317 E CA 1.265 57.693 56.400 0.046 0.000 0.832 317 E CB 0.020 29.727 29.700 0.013 0.000 0.756 317 E HN 0.742 nan 8.360 nan 0.000 0.491 318 I N -4.227 116.352 120.570 0.015 0.000 4.338 318 I HA 0.104 4.274 4.170 -0.000 0.000 0.329 318 I C 1.578 177.783 176.117 0.146 0.000 1.378 318 I CA -0.099 61.210 61.300 0.014 0.000 1.170 318 I CB 0.011 37.866 38.000 -0.241 0.000 1.206 318 I HN -0.159 nan 8.210 nan 0.000 0.432 319 L N 2.181 123.467 121.223 0.105 0.000 2.017 319 L HA 0.026 4.366 4.340 -0.000 0.000 0.208 319 L C -0.714 176.295 176.870 0.232 0.000 1.073 319 L CA 1.422 56.361 54.840 0.165 0.000 0.745 319 L CB -1.545 40.587 42.059 0.123 0.000 0.894 319 L HN 0.265 nan 8.230 nan 0.000 0.432 320 P HA -0.092 nan 4.420 nan 0.000 0.235 320 P C -0.729 176.631 177.300 0.100 0.000 1.670 320 P CA 1.114 64.284 63.100 0.118 0.000 1.017 320 P CB -0.345 31.403 31.700 0.080 0.000 1.945 321 Y N -1.330 118.960 120.300 -0.017 0.000 2.749 321 Y HA 0.179 4.729 4.550 -0.000 0.000 0.314 321 Y C 0.642 176.176 175.900 -0.609 0.000 0.910 321 Y CA -0.581 57.435 58.100 -0.140 0.000 1.004 321 Y CB -0.283 38.251 38.460 0.124 0.000 1.436 321 Y HN -0.034 nan 8.280 nan 0.000 0.576 322 F N 1.568 121.238 119.950 -0.467 0.000 2.538 322 F HA 0.346 4.873 4.527 -0.000 0.000 0.382 322 F C 1.318 176.789 175.800 -0.549 0.000 1.069 322 F CA 1.600 59.146 58.000 -0.757 0.000 1.138 322 F CB 0.316 39.162 39.000 -0.256 0.000 1.068 322 F HN 0.372 nan 8.300 nan 0.000 0.556 323 G N 5.377 113.530 108.800 -1.078 0.000 2.396 323 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.242 323 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.242 323 G C 0.663 175.247 174.900 -0.526 0.000 1.069 323 G CA -0.021 44.581 45.100 -0.830 0.000 0.633 323 G HN 0.641 nan 8.290 nan 0.000 0.517 324 R N 1.288 121.516 120.500 -0.452 0.000 3.955 324 R HA 0.160 4.500 4.340 -0.000 0.000 0.170 324 R C 1.542 177.689 176.300 -0.256 0.000 1.821 324 R CA 0.641 56.549 56.100 -0.321 0.000 1.329 324 R CB -0.082 30.021 30.300 -0.329 0.000 1.345 324 R HN 0.484 nan 8.270 nan 0.000 0.763 325 K N 1.464 121.727 120.400 -0.230 0.000 2.281 325 K HA -0.153 4.167 4.320 -0.000 0.000 0.203 325 K C 1.153 177.715 176.600 -0.063 0.000 1.046 325 K CA 1.617 57.820 56.287 -0.141 0.000 0.938 325 K CB 0.236 32.646 32.500 -0.149 0.000 0.737 325 K HN 0.507 nan 8.250 nan 0.000 0.458 326 D N -1.028 119.322 120.400 -0.083 0.000 2.350 326 D HA -0.097 4.543 4.640 -0.000 0.000 0.213 326 D C 1.231 177.514 176.300 -0.029 0.000 1.031 326 D CA 0.423 54.394 54.000 -0.048 0.000 0.861 326 D CB 0.234 40.993 40.800 -0.070 0.000 0.926 326 D HN 0.074 nan 8.370 nan 0.000 0.520 327 K N 0.298 120.660 120.400 -0.063 0.000 2.358 327 K HA 0.055 4.375 4.320 -0.000 0.000 0.197 327 K C 0.037 176.702 176.600 0.108 0.000 1.025 327 K CA -0.071 56.157 56.287 -0.098 0.000 1.104 327 K CB 0.655 32.908 32.500 -0.412 0.000 0.855 327 K HN -0.028 nan 8.250 nan 0.000 0.531 328 S N 0.635 116.466 115.700 0.218 0.000 2.659 328 S HA 0.306 4.776 4.470 -0.000 0.000 0.312 328 S C -0.619 174.132 174.600 0.253 0.000 1.114 328 S CA -0.960 57.437 58.200 0.328 0.000 1.063 328 S CB 0.306 63.793 63.200 0.478 0.000 0.996 328 S HN 0.232 nan 8.310 nan 0.000 0.478 329 Y N 1.990 122.365 120.300 0.124 0.000 2.432 329 Y HA 0.802 5.352 4.550 -0.000 0.000 0.322 329 Y C 0.021 175.939 175.900 0.031 0.000 1.246 329 Y CA -1.515 56.624 58.100 0.065 0.000 1.268 329 Y CB 0.266 38.755 38.460 0.048 0.000 1.276 329 Y HN 0.280 nan 8.280 nan 0.000 0.499 330 V N 2.212 122.198 119.914 0.119 0.000 2.546 330 V HA 0.071 4.191 4.120 -0.000 0.000 0.284 330 V C 0.760 176.879 176.094 0.041 0.000 1.050 330 V CA -0.198 62.102 62.300 0.001 0.000 0.981 330 V CB 1.331 33.168 31.823 0.024 0.000 0.990 330 V HN 0.869 nan 8.190 nan 0.000 0.474 331 V N 1.773 121.654 119.914 -0.055 0.000 3.643 331 V HA 0.759 4.878 4.120 -0.000 0.000 0.280 331 V C 0.682 176.780 176.094 0.007 0.000 1.351 331 V CA 0.594 62.895 62.300 0.002 0.000 1.073 331 V CB -0.346 31.436 31.823 -0.070 0.000 0.863 331 V HN 1.133 nan 8.190 nan 0.000 0.436 332 G N -0.013 108.780 108.800 -0.013 0.000 2.350 332 G HA2 0.373 4.333 3.960 -0.000 0.000 0.304 332 G HA3 0.373 4.333 3.960 -0.000 0.000 0.304 332 G C -0.681 174.210 174.900 -0.016 0.000 1.421 332 G CA -0.070 45.028 45.100 -0.004 0.000 0.934 332 G HN 0.591 nan 8.290 nan 0.000 0.632 333 T N -1.205 113.346 114.554 -0.006 0.000 2.806 333 T HA 0.680 5.030 4.350 -0.000 0.000 0.290 333 T C 0.837 175.532 174.700 -0.009 0.000 0.966 333 T CA 0.742 62.837 62.100 -0.008 0.000 1.060 333 T CB 1.012 69.879 68.868 -0.002 0.000 0.927 333 T HN 1.966 nan 8.240 nan 0.000 0.485 334 S N 4.511 120.204 115.700 -0.012 0.000 2.687 334 S HA 0.525 4.995 4.470 -0.000 0.000 0.283 334 S C -1.342 173.255 174.600 -0.006 0.000 1.170 334 S CA -1.377 56.818 58.200 -0.009 0.000 1.008 334 S CB 1.143 64.335 63.200 -0.013 0.000 1.026 334 S HN 0.618 nan 8.310 nan 0.000 0.541 335 P HA -0.178 nan 4.420 nan 0.000 0.219 335 P C 1.294 178.590 177.300 -0.007 0.000 1.158 335 P CA 1.924 65.022 63.100 -0.003 0.000 0.895 335 P CB -0.533 31.167 31.700 0.000 0.000 0.792 336 S N -2.093 113.601 115.700 -0.010 0.000 2.555 336 S HA 0.247 4.717 4.470 -0.000 0.000 0.230 336 S C 1.753 176.344 174.600 -0.016 0.000 0.978 336 S CA 0.797 58.987 58.200 -0.016 0.000 0.934 336 S CB -0.499 62.688 63.200 -0.021 0.000 0.766 336 S HN 0.450 nan 8.310 nan 0.000 0.533 337 G N 1.446 110.239 108.800 -0.012 0.000 2.604 337 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.205 337 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.205 337 G C -0.430 174.465 174.900 -0.009 0.000 1.186 337 G CA -0.236 44.858 45.100 -0.010 0.000 0.753 337 G HN 0.491 nan 8.290 nan 0.000 0.526 338 D N 2.080 122.474 120.400 -0.010 0.000 2.563 338 D HA 0.409 5.049 4.640 -0.000 0.000 0.229 338 D C 0.607 176.901 176.300 -0.011 0.000 1.159 338 D CA 0.775 54.772 54.000 -0.006 0.000 0.869 338 D CB 0.416 41.214 40.800 -0.004 0.000 1.203 338 D HN 0.535 nan 8.370 nan 0.000 0.478 339 E N -0.128 120.065 120.200 -0.010 0.000 2.227 339 E HA 0.241 4.591 4.350 -0.000 0.000 0.282 339 E C -0.515 176.043 176.600 -0.069 0.000 1.015 339 E CA -0.349 56.036 56.400 -0.026 0.000 0.823 339 E CB 0.896 30.591 29.700 -0.009 0.000 1.081 339 E HN 0.184 nan 8.360 nan 0.000 0.396 340 T N 4.606 119.105 114.554 -0.091 0.000 2.738 340 T HA 0.102 4.451 4.350 -0.000 0.000 0.294 340 T C -0.177 174.372 174.700 -0.252 0.000 0.914 340 T CA -0.542 61.461 62.100 -0.163 0.000 1.052 340 T CB 0.149 68.944 68.868 -0.123 0.000 0.897 340 T HN 0.274 nan 8.240 nan 0.000 0.522 341 E N 2.022 121.957 120.200 -0.443 0.000 2.374 341 E HA 0.106 4.456 4.350 -0.000 0.000 0.260 341 E C 1.410 177.649 176.600 -0.602 0.000 1.101 341 E CA -0.400 55.660 56.400 -0.567 0.000 0.907 341 E CB 1.280 30.431 29.700 -0.916 0.000 1.014 341 E HN 0.564 nan 8.360 nan 0.000 0.427 342 I N 1.436 121.695 120.570 -0.518 0.000 2.423 342 I HA -0.296 3.874 4.170 -0.000 0.000 0.254 342 I C 1.830 177.725 176.117 -0.369 0.000 1.151 342 I CA 1.378 62.394 61.300 -0.473 0.000 1.421 342 I CB -0.173 37.422 38.000 -0.674 0.000 1.079 342 I HN 0.531 nan 8.210 nan 0.000 0.431 343 F N 0.067 119.839 119.950 -0.296 0.000 2.146 343 F HA -0.086 4.441 4.527 -0.000 0.000 0.298 343 F C 1.974 177.606 175.800 -0.281 0.000 1.096 343 F CA 1.137 58.884 58.000 -0.422 0.000 1.275 343 F CB -1.685 37.167 39.000 -0.247 0.000 1.008 343 F HN 0.041 nan 8.300 nan 0.000 0.480 344 D N 1.664 121.751 120.400 -0.522 0.000 2.108 344 D HA -0.251 4.389 4.640 -0.000 0.000 0.190 344 D C 2.171 178.379 176.300 -0.152 0.000 0.995 344 D CA 2.204 56.040 54.000 -0.273 0.000 0.834 344 D CB -0.565 40.014 40.800 -0.368 0.000 0.967 344 D HN 0.435 nan 8.370 nan 0.000 0.446 345 K N 0.946 121.235 120.400 -0.186 0.000 2.015 345 K HA -0.193 4.126 4.320 -0.000 0.000 0.216 345 K C 2.409 178.966 176.600 -0.072 0.000 1.052 345 K CA 1.365 57.588 56.287 -0.106 0.000 0.937 345 K CB -0.567 31.864 32.500 -0.114 0.000 0.719 345 K HN 0.069 nan 8.250 nan 0.000 0.446 346 I N 1.350 121.859 120.570 -0.103 0.000 2.181 346 I HA -0.359 3.811 4.170 -0.000 0.000 0.247 346 I C 2.699 178.782 176.117 -0.058 0.000 1.081 346 I CA 1.791 63.044 61.300 -0.078 0.000 1.340 346 I CB -0.346 37.579 38.000 -0.124 0.000 1.036 346 I HN 0.503 nan 8.210 nan 0.000 0.417 347 S N 0.467 116.127 115.700 -0.066 0.000 2.368 347 S HA -0.264 4.206 4.470 -0.000 0.000 0.224 347 S C 2.010 176.622 174.600 0.020 0.000 1.029 347 S CA 1.557 59.735 58.200 -0.037 0.000 0.988 347 S CB -0.379 62.809 63.200 -0.020 0.000 0.838 347 S HN 0.646 nan 8.310 nan 0.000 0.462 348 E N 0.185 120.411 120.200 0.044 0.000 2.265 348 E HA -0.184 4.166 4.350 -0.000 0.000 0.196 348 E C 1.194 177.840 176.600 0.076 0.000 0.996 348 E CA 1.538 57.992 56.400 0.090 0.000 0.832 348 E CB -0.360 29.384 29.700 0.075 0.000 0.756 348 E HN 0.485 nan 8.360 nan 0.000 0.491 349 D N 0.562 120.987 120.400 0.042 0.000 2.123 349 D HA -0.073 4.567 4.640 -0.000 0.000 0.200 349 D C 1.863 178.203 176.300 0.067 0.000 0.976 349 D CA 0.882 54.914 54.000 0.054 0.000 0.831 349 D CB -0.111 40.712 40.800 0.037 0.000 0.974 349 D HN 0.229 nan 8.370 nan 0.000 0.469 350 I N 1.232 121.819 120.570 0.029 0.000 2.194 350 I HA -0.299 3.871 4.170 -0.000 0.000 0.246 350 I C 2.348 178.448 176.117 -0.028 0.000 1.093 350 I CA 1.265 62.566 61.300 0.002 0.000 1.355 350 I CB -0.306 37.641 38.000 -0.090 0.000 1.046 350 I HN -0.061 nan 8.210 nan 0.000 0.413 351 A N 0.061 122.876 122.820 -0.008 0.000 1.883 351 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 351 A C 2.173 179.863 177.584 0.176 0.000 1.186 351 A CA 1.609 53.689 52.037 0.072 0.000 0.624 351 A CB -0.960 18.177 19.000 0.227 0.000 0.822 351 A HN 0.323 nan 8.150 nan 0.000 0.444 352 L N -0.032 121.290 121.223 0.165 0.000 2.187 352 L HA -0.136 4.204 4.340 -0.000 0.000 0.213 352 L C 2.332 179.321 176.870 0.200 0.000 1.100 352 L CA 2.230 57.174 54.840 0.173 0.000 0.765 352 L CB -0.546 41.590 42.059 0.127 0.000 0.904 352 L HN 0.564 nan 8.230 nan 0.000 0.437 353 K N -2.195 118.347 120.400 0.237 0.000 2.504 353 K HA -0.163 4.157 4.320 -0.000 0.000 0.195 353 K C 1.332 178.144 176.600 0.352 0.000 1.036 353 K CA 0.967 57.414 56.287 0.267 0.000 0.984 353 K CB 0.102 32.768 32.500 0.277 0.000 0.788 353 K HN 0.217 nan 8.250 nan 0.000 0.488 354 Y N -0.159 120.189 120.300 0.080 0.000 2.472 354 Y HA 0.149 4.699 4.550 -0.000 0.000 0.288 354 Y C 1.582 177.552 175.900 0.116 0.000 1.154 354 Y CA 0.070 58.218 58.100 0.080 0.000 1.238 354 Y CB -0.029 38.475 38.460 0.073 0.000 1.287 354 Y HN -0.131 nan 8.280 nan 0.000 0.524 355 L N 0.049 121.482 121.223 0.350 0.000 2.551 355 L HA -0.104 4.236 4.340 -0.000 0.000 0.228 355 L C 2.066 179.061 176.870 0.207 0.000 1.153 355 L CA 0.765 55.784 54.840 0.298 0.000 0.851 355 L CB -0.304 41.959 42.059 0.341 0.000 0.959 355 L HN 0.055 nan 8.230 nan 0.000 0.451 356 K N 1.019 121.524 120.400 0.176 0.000 2.025 356 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 356 K C 2.371 179.028 176.600 0.094 0.000 1.049 356 K CA 1.809 58.171 56.287 0.125 0.000 0.933 356 K CB -0.276 32.288 32.500 0.107 0.000 0.714 356 K HN 0.323 nan 8.250 nan 0.000 0.438 357 S N 0.530 116.274 115.700 0.074 0.000 2.399 357 S HA -0.048 4.422 4.470 -0.000 0.000 0.231 357 S C 0.875 175.505 174.600 0.049 0.000 1.022 357 S CA 0.486 58.712 58.200 0.042 0.000 0.983 357 S CB -0.776 62.428 63.200 0.006 0.000 0.803 357 S HN 0.195 nan 8.310 nan 0.000 0.480 358 L N 1.951 123.218 121.223 0.074 0.000 2.436 358 L HA 0.314 4.654 4.340 -0.000 0.000 0.265 358 L C 0.676 177.608 176.870 0.103 0.000 1.168 358 L CA -0.326 54.559 54.840 0.076 0.000 0.815 358 L CB 0.042 42.158 42.059 0.096 0.000 1.109 358 L HN 0.202 nan 8.230 nan 0.000 0.462 359 N N 1.762 120.522 118.700 0.100 0.000 2.521 359 N HA 0.424 5.164 4.740 -0.000 0.000 0.236 359 N C -1.343 174.268 175.510 0.169 0.000 1.067 359 N CA -0.290 52.831 53.050 0.118 0.000 0.939 359 N CB 0.528 39.075 38.487 0.102 0.000 1.201 359 N HN 0.439 nan 8.380 nan 0.000 0.511 360 V N 0.307 120.326 119.914 0.176 0.000 3.178 360 V HA 0.430 4.550 4.120 -0.000 0.000 0.302 360 V C -0.640 175.553 176.094 0.166 0.000 1.262 360 V CA -1.437 60.991 62.300 0.213 0.000 1.030 360 V CB 1.704 33.687 31.823 0.268 0.000 1.074 360 V HN 0.395 nan 8.190 nan 0.000 0.438 361 N N 1.437 120.233 118.700 0.159 0.000 2.503 361 N HA 0.656 5.396 4.740 -0.000 0.000 0.267 361 N C -0.718 174.859 175.510 0.112 0.000 1.214 361 N CA -0.239 52.881 53.050 0.118 0.000 0.959 361 N CB 1.093 39.639 38.487 0.099 0.000 1.142 361 N HN 0.712 nan 8.380 nan 0.000 0.455 362 I N 0.701 121.329 120.570 0.096 0.000 2.608 362 I HA 0.348 4.518 4.170 -0.000 0.000 0.295 362 I C -0.778 175.385 176.117 0.077 0.000 1.049 362 I CA -1.029 60.327 61.300 0.094 0.000 1.063 362 I CB 2.056 40.121 38.000 0.109 0.000 1.248 362 I HN 0.012 nan 8.210 nan 0.000 0.424 363 V N 3.425 123.384 119.914 0.074 0.000 2.444 363 V HA 0.578 4.698 4.120 -0.000 0.000 0.294 363 V C -0.220 175.913 176.094 0.065 0.000 1.022 363 V CA -0.517 61.822 62.300 0.065 0.000 0.850 363 V CB 1.481 33.347 31.823 0.072 0.000 0.992 363 V HN 0.803 nan 8.190 nan 0.000 0.426 364 S N 2.705 118.441 115.700 0.059 0.000 2.545 364 S HA 0.267 4.737 4.470 -0.000 0.000 0.259 364 S C 0.534 175.163 174.600 0.047 0.000 1.092 364 S CA -0.370 57.869 58.200 0.064 0.000 1.054 364 S CB 1.231 64.485 63.200 0.089 0.000 1.146 364 S HN 0.900 nan 8.310 nan 0.000 0.447 365 E N 2.316 122.539 120.200 0.038 0.000 2.464 365 E HA -0.350 4.000 4.350 -0.000 0.000 0.250 365 E C 1.003 177.613 176.600 0.016 0.000 1.063 365 E CA 2.579 58.994 56.400 0.024 0.000 1.155 365 E CB -0.167 29.550 29.700 0.028 0.000 1.041 365 E HN 0.741 nan 8.360 nan 0.000 0.495 366 E N 0.225 120.436 120.200 0.018 0.000 1.998 366 E HA -0.163 4.187 4.350 -0.000 0.000 0.196 366 E C 2.170 178.776 176.600 0.010 0.000 1.003 366 E CA 1.403 57.805 56.400 0.002 0.000 0.829 366 E CB -0.770 28.924 29.700 -0.009 0.000 0.777 366 E HN 0.523 nan 8.360 nan 0.000 0.460 367 L N -1.425 119.812 121.223 0.023 0.000 2.201 367 L HA 0.072 4.412 4.340 -0.000 0.000 0.212 367 L C 1.120 178.006 176.870 0.028 0.000 1.105 367 L CA 1.498 56.354 54.840 0.028 0.000 0.775 367 L CB -0.281 41.803 42.059 0.041 0.000 0.913 367 L HN 0.270 nan 8.230 nan 0.000 0.440 368 G N -0.214 108.604 108.800 0.030 0.000 2.484 368 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.225 368 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.225 368 G C -0.247 174.674 174.900 0.036 0.000 1.250 368 G CA 0.208 45.325 45.100 0.027 0.000 0.926 368 G HN 0.984 nan 8.290 nan 0.000 0.581 369 V N -1.322 118.612 119.914 0.033 0.000 3.096 369 V HA 0.876 4.996 4.120 -0.000 0.000 0.319 369 V C 0.637 176.758 176.094 0.044 0.000 1.082 369 V CA -0.683 61.641 62.300 0.039 0.000 1.022 369 V CB 1.663 33.505 31.823 0.031 0.000 1.103 369 V HN 1.232 nan 8.190 nan 0.000 0.455 370 I N 2.041 122.642 120.570 0.052 0.000 2.769 370 I HA 0.231 4.401 4.170 -0.000 0.000 0.272 370 I C -0.919 175.235 176.117 0.060 0.000 1.408 370 I CA -0.279 61.054 61.300 0.056 0.000 0.925 370 I CB 1.098 39.139 38.000 0.067 0.000 1.407 370 I HN 0.965 nan 8.210 nan 0.000 0.550 371 D N 2.856 123.285 120.400 0.049 0.000 2.417 371 D HA 0.054 4.694 4.640 -0.000 0.000 0.250 371 D C 0.312 176.645 176.300 0.055 0.000 1.166 371 D CA 0.718 54.747 54.000 0.049 0.000 0.881 371 D CB 0.749 41.569 40.800 0.034 0.000 1.164 371 D HN 0.476 nan 8.370 nan 0.000 0.467 372 N N 1.310 120.050 118.700 0.067 0.000 2.160 372 N HA 0.057 4.797 4.740 -0.000 0.000 0.226 372 N C -0.362 175.192 175.510 0.072 0.000 1.256 372 N CA -0.032 53.062 53.050 0.073 0.000 0.890 372 N CB 0.462 39.004 38.487 0.092 0.000 1.116 372 N HN 0.426 nan 8.380 nan 0.000 0.517 373 S N -1.079 114.658 115.700 0.062 0.000 2.765 373 S HA -0.206 4.264 4.470 -0.000 0.000 0.266 373 S C 0.329 174.966 174.600 0.062 0.000 1.302 373 S CA 0.662 58.893 58.200 0.051 0.000 1.274 373 S CB -1.400 61.827 63.200 0.045 0.000 1.559 373 S HN 0.384 nan 8.310 nan 0.000 0.658 374 S N 1.156 116.915 115.700 0.098 0.000 2.593 374 S HA 0.231 4.700 4.470 -0.000 0.000 0.269 374 S C 0.913 175.568 174.600 0.090 0.000 1.334 374 S CA -0.159 58.124 58.200 0.139 0.000 1.015 374 S CB 0.560 63.904 63.200 0.240 0.000 0.912 374 S HN 0.445 nan 8.310 nan 0.000 0.541 375 E N 1.447 121.670 120.200 0.038 0.000 2.403 375 E HA 0.098 4.448 4.350 -0.000 0.000 0.187 375 E C -1.153 175.279 176.600 -0.280 0.000 1.073 375 E CA 0.076 56.389 56.400 -0.145 0.000 0.888 375 E CB 0.160 29.711 29.700 -0.248 0.000 1.035 375 E HN 0.539 nan 8.360 nan 0.000 0.471 376 W N 1.194 122.517 121.300 0.039 0.000 2.543 376 W HA 0.230 4.889 4.660 -0.000 0.000 0.318 376 W C -0.377 176.153 176.519 0.018 0.000 1.002 376 W CA -0.812 56.551 57.345 0.030 0.000 1.302 376 W CB 1.804 31.336 29.460 0.120 0.000 1.299 376 W HN -0.188 nan 8.180 nan 0.000 0.424 377 T N -0.033 114.662 114.554 0.234 0.000 2.876 377 T HA 0.768 5.118 4.350 -0.000 0.000 0.289 377 T C -1.199 173.538 174.700 0.062 0.000 1.014 377 T CA -0.679 61.511 62.100 0.151 0.000 0.986 377 T CB 1.723 70.670 68.868 0.131 0.000 1.021 377 T HN 0.040 nan 8.240 nan 0.000 0.458 378 V N 3.040 122.944 119.914 -0.017 0.000 2.547 378 V HA 0.613 4.733 4.120 -0.000 0.000 0.299 378 V C -0.375 175.665 176.094 -0.090 0.000 1.040 378 V CA -0.650 61.530 62.300 -0.199 0.000 0.913 378 V CB 1.880 33.533 31.823 -0.283 0.000 0.992 378 V HN 0.906 nan 8.190 nan 0.000 0.449 379 V N 6.326 126.149 119.914 -0.150 0.000 2.378 379 V HA 0.508 4.628 4.120 -0.000 0.000 0.288 379 V C -0.315 175.728 176.094 -0.085 0.000 1.016 379 V CA -0.533 61.756 62.300 -0.019 0.000 0.840 379 V CB 1.506 33.414 31.823 0.142 0.000 0.994 379 V HN 0.714 nan 8.190 nan 0.000 0.431 380 I N 0.923 121.492 120.570 -0.002 0.000 2.406 380 I HA 0.619 4.788 4.170 -0.000 0.000 0.290 380 I C -0.987 175.149 176.117 0.032 0.000 0.999 380 I CA -0.401 60.909 61.300 0.016 0.000 1.124 380 I CB 1.894 40.018 38.000 0.206 0.000 1.289 380 I HN 0.521 nan 8.210 nan 0.000 0.441 381 D N 8.857 129.245 120.400 -0.020 0.000 2.456 381 D HA 0.426 5.065 4.640 -0.000 0.000 0.219 381 D C -1.906 174.470 176.300 0.125 0.000 1.126 381 D CA -2.310 51.714 54.000 0.041 0.000 0.890 381 D CB 1.688 42.503 40.800 0.026 0.000 1.025 381 D HN 0.307 nan 8.370 nan 0.000 0.511 382 P HA 0.019 nan 4.420 nan 0.000 0.221 382 P C -0.208 177.284 177.300 0.320 0.000 1.145 382 P CA 0.731 64.024 63.100 0.322 0.000 0.795 382 P CB 0.250 32.061 31.700 0.184 0.000 0.775 383 I N -1.096 119.608 120.570 0.225 0.000 2.637 383 I HA 0.138 4.308 4.170 -0.000 0.000 0.285 383 I C -1.101 175.138 176.117 0.203 0.000 1.222 383 I CA -0.545 60.884 61.300 0.216 0.000 1.067 383 I CB 2.067 40.128 38.000 0.101 0.000 1.279 383 I HN -0.376 nan 8.210 nan 0.000 0.441 384 D N 5.967 126.499 120.400 0.221 0.000 2.441 384 D HA 0.599 5.239 4.640 -0.000 0.000 0.221 384 D C 0.569 177.011 176.300 0.237 0.000 1.156 384 D CA 0.669 54.778 54.000 0.181 0.000 0.896 384 D CB 0.469 41.345 40.800 0.126 0.000 1.028 384 D HN 0.830 nan 8.370 nan 0.000 0.509 385 G N 2.747 111.693 108.800 0.242 0.000 2.953 385 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.203 385 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.203 385 G C 1.092 176.207 174.900 0.358 0.000 1.094 385 G CA 0.034 45.315 45.100 0.302 0.000 1.016 385 G HN 0.367 nan 8.290 nan 0.000 0.535 386 S N -0.282 115.647 115.700 0.382 0.000 2.370 386 S HA -0.133 4.336 4.470 -0.000 0.000 0.226 386 S C 1.940 176.845 174.600 0.508 0.000 1.033 386 S CA 1.769 60.322 58.200 0.588 0.000 1.011 386 S CB -0.272 63.261 63.200 0.555 0.000 0.852 386 S HN 0.830 nan 8.310 nan 0.000 0.457 387 F N 3.540 123.656 119.950 0.277 0.000 2.005 387 F HA -0.304 4.223 4.527 -0.000 0.000 0.297 387 F C 2.152 178.041 175.800 0.148 0.000 1.175 387 F CA 2.015 60.128 58.000 0.188 0.000 1.192 387 F CB -0.698 38.383 39.000 0.134 0.000 0.953 387 F HN 0.088 nan 8.300 nan 0.000 0.504 388 N N 0.231 119.071 118.700 0.234 0.000 2.111 388 N HA -0.308 4.432 4.740 -0.000 0.000 0.197 388 N C 1.685 177.235 175.510 0.065 0.000 1.011 388 N CA 1.992 55.144 53.050 0.170 0.000 0.880 388 N CB -1.180 37.561 38.487 0.423 0.000 1.031 388 N HN 0.507 nan 8.380 nan 0.000 0.444 389 F N 0.865 120.753 119.950 -0.104 0.000 2.102 389 F HA -0.063 4.464 4.527 -0.000 0.000 0.298 389 F C 2.124 177.657 175.800 -0.446 0.000 1.105 389 F CA 0.844 58.602 58.000 -0.402 0.000 1.239 389 F CB -0.431 38.138 39.000 -0.719 0.000 0.991 389 F HN -0.046 nan 8.300 nan 0.000 0.474 390 I N 0.753 120.875 120.570 -0.747 0.000 2.617 390 I HA -0.107 4.063 4.170 -0.000 0.000 0.256 390 I C 0.920 176.684 176.117 -0.587 0.000 1.167 390 I CA 1.015 61.863 61.300 -0.752 0.000 1.469 390 I CB -0.692 37.141 38.000 -0.278 0.000 1.098 390 I HN 0.050 nan 8.210 nan 0.000 0.436 391 N N 0.948 119.293 118.700 -0.591 0.000 2.322 391 N HA 0.253 4.993 4.740 -0.000 0.000 0.216 391 N C 1.013 176.250 175.510 -0.454 0.000 1.144 391 N CA 0.723 53.447 53.050 -0.545 0.000 0.830 391 N CB 0.090 38.111 38.487 -0.777 0.000 1.034 391 N HN 0.301 nan 8.380 nan 0.000 0.484 392 G N 0.480 108.915 108.800 -0.608 0.000 2.233 392 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.270 392 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.270 392 G C -0.035 174.743 174.900 -0.203 0.000 1.011 392 G CA 0.095 44.696 45.100 -0.832 0.000 0.762 392 G HN 0.388 nan 8.290 nan 0.000 0.511 393 I N 1.736 122.362 120.570 0.094 0.000 2.337 393 I HA 0.268 4.437 4.170 -0.000 0.000 0.291 393 I C -1.494 174.976 176.117 0.588 0.000 1.046 393 I CA -2.352 59.133 61.300 0.309 0.000 1.324 393 I CB 1.394 39.545 38.000 0.253 0.000 1.409 393 I HN -0.113 nan 8.210 nan 0.000 0.494 394 P HA 0.100 nan 4.420 nan 0.000 0.226 394 P C -0.506 176.969 177.300 0.291 0.000 1.783 394 P CA 0.232 63.590 63.100 0.430 0.000 0.980 394 P CB -0.464 31.402 31.700 0.277 0.000 1.967 395 F N 2.990 123.108 119.950 0.281 0.000 2.872 395 F HA 0.342 4.868 4.527 -0.001 0.000 0.363 395 F C -0.376 175.589 175.800 0.275 0.000 1.357 395 F CA -0.764 57.312 58.000 0.126 0.000 1.174 395 F CB 0.562 39.629 39.000 0.112 0.000 1.860 395 F HN -0.050 nan 8.300 nan 0.000 0.615 396 F N 0.599 120.558 119.950 0.017 0.000 2.639 396 F HA 1.010 5.537 4.527 -0.001 0.000 0.339 396 F C -0.454 175.363 175.800 0.029 0.000 1.071 396 F CA -1.380 56.659 58.000 0.065 0.000 0.994 396 F CB 1.490 40.517 39.000 0.046 0.000 1.341 396 F HN 0.157 nan 8.300 nan 0.000 0.498 397 A N 0.791 123.761 122.820 0.250 0.000 2.583 397 A HA 0.560 4.880 4.320 -0.000 0.000 0.292 397 A C -2.465 175.275 177.584 0.260 0.000 1.045 397 A CA -0.649 51.429 52.037 0.069 0.000 0.672 397 A CB 0.867 19.783 19.000 -0.140 0.000 1.283 397 A HN 0.988 nan 8.150 nan 0.000 0.419 398 F N 1.186 121.079 119.950 -0.094 0.000 2.436 398 F HA 0.645 5.171 4.527 -0.000 0.000 0.340 398 F C -0.414 175.408 175.800 0.037 0.000 1.113 398 F CA -0.988 57.035 58.000 0.038 0.000 1.022 398 F CB 1.300 40.292 39.000 -0.013 0.000 1.128 398 F HN 0.607 nan 8.300 nan 0.000 0.466 399 C N 7.344 126.292 119.300 -0.587 0.000 2.271 399 C HA 0.474 4.934 4.460 -0.000 0.000 0.323 399 C C -0.878 173.732 174.990 -0.634 0.000 1.245 399 C CA -0.819 57.910 59.018 -0.481 0.000 1.548 399 C CB -0.596 27.025 27.740 -0.199 0.000 2.214 399 C HN 0.696 nan 8.230 nan 0.000 0.477 400 F N 2.617 122.147 119.950 -0.701 0.000 2.427 400 F HA 0.678 5.205 4.527 -0.000 0.000 0.348 400 F C 0.409 176.001 175.800 -0.347 0.000 1.125 400 F CA -0.361 57.360 58.000 -0.466 0.000 0.989 400 F CB 1.191 40.016 39.000 -0.292 0.000 1.165 400 F HN 0.670 nan 8.300 nan 0.000 0.442 401 G N 4.704 113.149 108.800 -0.592 0.000 2.590 401 G HA2 0.581 4.541 3.960 -0.000 0.000 0.310 401 G HA3 0.581 4.541 3.960 -0.000 0.000 0.310 401 G C -1.794 172.588 174.900 -0.864 0.000 1.347 401 G CA -0.826 43.882 45.100 -0.653 0.000 0.963 401 G HN 0.778 nan 8.290 nan 0.000 0.494 402 V N -0.296 119.063 119.914 -0.925 0.000 2.495 402 V HA 0.860 4.979 4.120 -0.000 0.000 0.298 402 V C -1.120 174.537 176.094 -0.728 0.000 1.031 402 V CA -1.320 60.526 62.300 -0.757 0.000 0.871 402 V CB 1.158 32.555 31.823 -0.709 0.000 0.988 402 V HN 0.527 nan 8.190 nan 0.000 0.432 403 F N 3.110 123.056 119.950 -0.007 0.000 2.507 403 F HA 0.587 5.114 4.527 -0.000 0.000 0.328 403 F C 0.309 176.072 175.800 -0.061 0.000 1.136 403 F CA -0.751 57.252 58.000 0.005 0.000 0.930 403 F CB 2.306 41.276 39.000 -0.049 0.000 1.166 403 F HN 0.344 nan 8.300 nan 0.000 0.436 404 K N 4.159 124.523 120.400 -0.060 0.000 2.253 404 K HA 0.199 4.519 4.320 -0.000 0.000 0.277 404 K C -0.211 176.216 176.600 -0.289 0.000 1.053 404 K CA -0.150 55.824 56.287 -0.523 0.000 0.892 404 K CB 0.577 32.435 32.500 -1.070 0.000 1.102 404 K HN 0.748 nan 8.250 nan 0.000 0.469 405 N N 3.343 121.891 118.700 -0.254 0.000 2.688 405 N HA -0.232 4.507 4.740 -0.000 0.000 0.258 405 N C -0.741 174.687 175.510 -0.136 0.000 1.016 405 N CA 0.566 53.512 53.050 -0.174 0.000 0.747 405 N CB -0.950 37.427 38.487 -0.184 0.000 0.895 405 N HN 0.690 nan 8.380 nan 0.000 0.543 406 N N -1.234 117.391 118.700 -0.125 0.000 2.708 406 N HA -0.220 4.519 4.740 -0.000 0.000 0.249 406 N C -0.484 174.901 175.510 -0.210 0.000 1.097 406 N CA 1.661 54.576 53.050 -0.225 0.000 0.710 406 N CB -0.482 37.850 38.487 -0.258 0.000 1.032 406 N HN 0.727 nan 8.380 nan 0.000 0.551 407 E N -0.507 119.686 120.200 -0.012 0.000 2.266 407 E HA 0.431 4.780 4.350 -0.000 0.000 0.268 407 E C -2.564 174.275 176.600 0.399 0.000 0.879 407 E CA -2.202 54.253 56.400 0.092 0.000 0.762 407 E CB 1.614 31.331 29.700 0.028 0.000 1.199 407 E HN -0.125 nan 8.360 nan 0.000 0.422 408 P HA -0.107 nan 4.420 nan 0.000 0.258 408 P C -0.835 176.680 177.300 0.358 0.000 1.172 408 P CA 0.607 64.004 63.100 0.496 0.000 0.762 408 P CB 0.369 32.316 31.700 0.412 0.000 0.764 409 Y N 4.936 125.271 120.300 0.058 0.000 2.569 409 Y HA 0.266 4.816 4.550 -0.000 0.000 0.278 409 Y C -0.156 175.887 175.900 0.239 0.000 1.130 409 Y CA 0.254 58.452 58.100 0.164 0.000 1.280 409 Y CB 0.365 38.953 38.460 0.213 0.000 1.379 409 Y HN 0.334 nan 8.280 nan 0.000 0.508 410 Y N 0.482 120.611 120.300 -0.285 0.000 2.348 410 Y HA 0.564 5.114 4.550 -0.000 0.000 0.321 410 Y C -0.829 174.831 175.900 -0.400 0.000 1.163 410 Y CA -0.965 56.839 58.100 -0.492 0.000 1.070 410 Y CB 1.202 39.188 38.460 -0.789 0.000 1.250 410 Y HN 0.214 nan 8.280 nan 0.000 0.425 411 G N 5.763 114.004 108.800 -0.933 0.000 2.368 411 G HA2 0.524 4.484 3.960 -0.000 0.000 0.320 411 G HA3 0.524 4.484 3.960 -0.000 0.000 0.320 411 G C -2.175 172.202 174.900 -0.872 0.000 1.158 411 G CA -0.602 44.038 45.100 -0.767 0.000 0.912 411 G HN 0.571 nan 8.290 nan 0.000 0.456 412 L N 1.923 122.786 121.223 -0.601 0.000 2.329 412 L HA 0.816 5.156 4.340 -0.000 0.000 0.279 412 L C -0.189 176.628 176.870 -0.088 0.000 1.014 412 L CA -0.388 54.310 54.840 -0.238 0.000 0.814 412 L CB 2.250 44.345 42.059 0.061 0.000 1.257 412 L HN 0.357 nan 8.230 nan 0.000 0.424 413 T N 5.232 119.807 114.554 0.034 0.000 2.985 413 T HA 0.269 4.619 4.350 -0.000 0.000 0.315 413 T C -1.560 173.239 174.700 0.164 0.000 1.001 413 T CA -0.108 62.010 62.100 0.031 0.000 1.016 413 T CB 0.152 68.993 68.868 -0.045 0.000 0.993 413 T HN 0.464 nan 8.240 nan 0.000 0.454 414 Y N 3.597 123.831 120.300 -0.109 0.000 2.334 414 Y HA 0.457 5.006 4.550 -0.000 0.000 0.336 414 Y C 0.303 175.914 175.900 -0.482 0.000 0.960 414 Y CA -0.986 56.908 58.100 -0.342 0.000 1.164 414 Y CB 0.709 38.866 38.460 -0.504 0.000 1.155 414 Y HN 0.631 nan 8.280 nan 0.000 0.478 415 E N 6.235 126.064 120.200 -0.618 0.000 2.001 415 E HA 0.104 4.454 4.350 -0.000 0.000 0.279 415 E C -0.442 175.525 176.600 -1.054 0.000 1.045 415 E CA -0.457 55.530 56.400 -0.689 0.000 0.833 415 E CB 0.268 29.780 29.700 -0.313 0.000 1.077 415 E HN 0.782 nan 8.360 nan 0.000 0.397 416 F N 3.022 122.260 119.950 -1.186 0.000 2.091 416 F HA -0.225 4.301 4.527 -0.000 0.000 0.299 416 F C 1.718 177.073 175.800 -0.742 0.000 1.103 416 F CA 1.272 58.613 58.000 -1.098 0.000 1.228 416 F CB -0.137 38.377 39.000 -0.810 0.000 0.984 416 F HN 0.512 nan 8.300 nan 0.000 0.477 417 L N -1.161 119.714 121.223 -0.580 0.000 2.478 417 L HA -0.061 4.279 4.340 -0.000 0.000 0.223 417 L C 1.795 178.513 176.870 -0.254 0.000 1.140 417 L CA 0.902 55.520 54.840 -0.369 0.000 0.842 417 L CB -0.690 41.123 42.059 -0.410 0.000 0.953 417 L HN 0.134 nan 8.230 nan 0.000 0.452 418 T N -1.621 112.756 114.554 -0.295 0.000 3.037 418 T HA 0.054 4.404 4.350 -0.000 0.000 0.251 418 T C 0.642 175.248 174.700 -0.157 0.000 1.079 418 T CA -0.154 61.830 62.100 -0.195 0.000 1.067 418 T CB 0.212 68.970 68.868 -0.182 0.000 0.948 418 T HN 0.143 nan 8.240 nan 0.000 0.496 419 K N 1.313 121.587 120.400 -0.210 0.000 3.167 419 K HA -0.111 4.208 4.320 -0.000 0.000 0.272 419 K C -0.589 175.992 176.600 -0.033 0.000 1.137 419 K CA 0.218 56.482 56.287 -0.039 0.000 0.800 419 K CB -2.485 30.039 32.500 0.041 0.000 1.253 419 K HN 0.307 nan 8.250 nan 0.000 0.497 420 S N 0.938 116.541 115.700 -0.162 0.000 2.461 420 S HA 0.476 4.946 4.470 -0.000 0.000 0.322 420 S C -0.123 174.402 174.600 -0.124 0.000 1.063 420 S CA -0.604 57.493 58.200 -0.172 0.000 1.120 420 S CB 0.085 63.130 63.200 -0.258 0.000 0.968 420 S HN 0.181 nan 8.310 nan 0.000 0.467 421 F N 3.547 123.505 119.950 0.014 0.000 2.434 421 F HA 0.261 4.788 4.527 -0.000 0.000 0.358 421 F C -0.019 175.746 175.800 -0.059 0.000 1.136 421 F CA -0.584 57.449 58.000 0.055 0.000 1.157 421 F CB -0.029 38.962 39.000 -0.016 0.000 1.167 421 F HN 0.481 nan 8.300 nan 0.000 0.539 422 Y N 2.805 123.189 120.300 0.140 0.000 2.425 422 Y HA 0.332 4.882 4.550 -0.000 0.000 0.347 422 Y C 0.474 176.407 175.900 0.056 0.000 0.976 422 Y CA -0.844 57.302 58.100 0.078 0.000 1.190 422 Y CB 0.290 38.760 38.460 0.016 0.000 1.136 422 Y HN 0.555 nan 8.280 nan 0.000 0.517 423 E N 1.801 122.103 120.200 0.169 0.000 2.446 423 E HA 0.957 5.306 4.350 -0.000 0.000 0.276 423 E C -1.801 174.785 176.600 -0.023 0.000 0.969 423 E CA -1.557 54.868 56.400 0.042 0.000 0.800 423 E CB 2.465 32.281 29.700 0.193 0.000 1.341 423 E HN 0.525 nan 8.360 nan 0.000 0.460 424 A N 0.832 123.577 122.820 -0.125 0.000 2.573 424 A HA 0.446 4.766 4.320 -0.000 0.000 0.299 424 A C -2.189 175.343 177.584 -0.088 0.000 1.060 424 A CA -0.753 51.204 52.037 -0.133 0.000 0.736 424 A CB 0.592 19.504 19.000 -0.147 0.000 1.280 424 A HN 0.493 nan 8.150 nan 0.000 0.401 425 Y N 1.807 122.135 120.300 0.046 0.000 2.320 425 Y HA 0.402 4.952 4.550 -0.000 0.000 0.324 425 Y C 1.076 176.960 175.900 -0.026 0.000 1.190 425 Y CA -0.091 58.010 58.100 0.002 0.000 1.215 425 Y CB 1.107 39.520 38.460 -0.079 0.000 1.221 425 Y HN 0.593 nan 8.280 nan 0.000 0.486 426 K N 2.386 122.903 120.400 0.195 0.000 2.430 426 K HA 0.090 4.410 4.320 -0.000 0.000 0.280 426 K C 0.174 176.866 176.600 0.152 0.000 1.063 426 K CA 0.789 57.181 56.287 0.174 0.000 1.071 426 K CB -0.589 32.061 32.500 0.249 0.000 0.899 426 K HN 0.979 nan 8.250 nan 0.000 0.473 427 G N 4.635 113.494 108.800 0.097 0.000 2.392 427 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.256 427 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.256 427 G C 0.231 175.173 174.900 0.070 0.000 0.920 427 G CA 0.397 45.542 45.100 0.074 0.000 1.316 427 G HN 0.701 nan 8.290 nan 0.000 0.416 428 K N -0.516 119.908 120.400 0.041 0.000 1.999 428 K HA 0.265 4.585 4.320 -0.000 0.000 0.135 428 K C 0.709 177.277 176.600 -0.055 0.000 1.975 428 K CA 0.633 56.942 56.287 0.038 0.000 0.980 428 K CB -0.052 32.498 32.500 0.084 0.000 2.013 428 K HN 2.441 nan 8.250 nan 0.000 0.408 429 G N 1.421 110.149 108.800 -0.120 0.000 2.785 429 G HA2 0.022 3.981 3.960 -0.000 0.000 0.686 429 G HA3 0.022 3.981 3.960 -0.000 0.000 0.686 429 G C -0.609 173.947 174.900 -0.573 0.000 1.155 429 G CA -0.349 44.594 45.100 -0.261 0.000 0.760 429 G HN 0.332 nan 8.290 nan 0.000 0.624 430 A N 1.912 124.532 122.820 -0.332 0.000 2.289 430 A HA 0.828 5.148 4.320 -0.000 0.000 0.298 430 A C -0.359 177.157 177.584 -0.113 0.000 1.208 430 A CA -0.248 51.645 52.037 -0.240 0.000 0.845 430 A CB 0.466 19.430 19.000 -0.060 0.000 1.125 430 A HN 1.166 nan 8.150 nan 0.000 0.517 431 Y N 0.755 121.089 120.300 0.056 0.000 2.650 431 Y HA 0.702 5.252 4.550 -0.000 0.000 0.331 431 Y C -0.315 175.577 175.900 -0.013 0.000 1.082 431 Y CA -1.753 56.362 58.100 0.025 0.000 1.171 431 Y CB 1.645 40.122 38.460 0.029 0.000 1.326 431 Y HN 0.506 nan 8.280 nan 0.000 0.513 432 L N 2.895 124.189 121.223 0.118 0.000 2.471 432 L HA 0.474 4.813 4.340 -0.000 0.000 0.263 432 L C -0.663 176.171 176.870 -0.060 0.000 0.985 432 L CA -0.675 54.110 54.840 -0.092 0.000 0.868 432 L CB 0.085 42.020 42.059 -0.207 0.000 1.203 432 L HN 0.729 nan 8.230 nan 0.000 0.429 433 N N 3.928 122.624 118.700 -0.007 0.000 2.721 433 N HA -0.242 4.497 4.740 -0.000 0.000 0.249 433 N C 0.943 176.432 175.510 -0.034 0.000 1.072 433 N CA 1.280 54.339 53.050 0.014 0.000 0.710 433 N CB -1.305 37.185 38.487 0.004 0.000 0.993 433 N HN 1.261 nan 8.380 nan 0.000 0.547 434 G N -0.017 108.763 108.800 -0.033 0.000 2.956 434 G HA2 -0.375 3.584 3.960 -0.000 0.000 0.210 434 G HA3 -0.375 3.584 3.960 -0.000 0.000 0.210 434 G C 0.001 174.739 174.900 -0.270 0.000 1.316 434 G CA 0.277 45.284 45.100 -0.154 0.000 0.819 434 G HN 0.639 nan 8.290 nan 0.000 0.544 435 R N 1.857 122.268 120.500 -0.149 0.000 2.523 435 R HA 0.197 4.537 4.340 -0.000 0.000 0.281 435 R C 0.056 176.325 176.300 -0.052 0.000 0.969 435 R CA 0.505 56.533 56.100 -0.120 0.000 1.093 435 R CB 0.118 30.375 30.300 -0.071 0.000 0.917 435 R HN 0.323 nan 8.270 nan 0.000 0.408 436 K N 5.568 125.944 120.400 -0.040 0.000 2.278 436 K HA 0.102 4.421 4.320 -0.000 0.000 0.289 436 K C -0.347 176.344 176.600 0.152 0.000 1.080 436 K CA -0.135 56.256 56.287 0.173 0.000 0.934 436 K CB 0.064 32.631 32.500 0.111 0.000 1.093 436 K HN 0.424 nan 8.250 nan 0.000 0.459 437 I N 0.853 121.533 120.570 0.184 0.000 2.498 437 I HA 0.513 4.683 4.170 -0.000 0.000 0.301 437 I C -0.380 175.793 176.117 0.093 0.000 0.984 437 I CA -0.540 60.822 61.300 0.104 0.000 1.204 437 I CB 1.478 39.531 38.000 0.089 0.000 1.362 437 I HN 0.319 nan 8.210 nan 0.000 0.471 438 K N 5.070 125.510 120.400 0.068 0.000 2.532 438 K HA 0.482 4.802 4.320 -0.000 0.000 0.265 438 K C -0.687 175.945 176.600 0.052 0.000 0.948 438 K CA -0.710 55.611 56.287 0.057 0.000 0.842 438 K CB 2.644 35.178 32.500 0.055 0.000 1.392 438 K HN 0.812 nan 8.250 nan 0.000 0.436 439 V N 0.424 120.368 119.914 0.050 0.000 3.524 439 V HA 0.160 4.280 4.120 -0.000 0.000 0.303 439 V C 0.154 176.283 176.094 0.057 0.000 1.130 439 V CA 0.114 62.447 62.300 0.055 0.000 1.225 439 V CB 0.225 32.081 31.823 0.056 0.000 1.056 439 V HN 0.860 nan 8.190 nan 0.000 0.495 440 K N 1.178 121.616 120.400 0.063 0.000 2.118 440 K HA 0.270 4.590 4.320 -0.000 0.000 0.264 440 K C -0.613 176.034 176.600 0.079 0.000 1.000 440 K CA -0.394 55.928 56.287 0.059 0.000 0.929 440 K CB 0.552 33.082 32.500 0.049 0.000 1.021 440 K HN 1.007 nan 8.250 nan 0.000 0.463 441 D N 3.492 123.934 120.400 0.070 0.000 2.316 441 D HA 0.013 4.653 4.640 -0.000 0.000 0.245 441 D C 0.094 176.466 176.300 0.120 0.000 1.171 441 D CA -0.327 53.732 54.000 0.099 0.000 0.856 441 D CB 0.050 40.896 40.800 0.076 0.000 1.090 441 D HN 0.306 nan 8.370 nan 0.000 0.476 442 F N 2.219 122.185 119.950 0.026 0.000 2.628 442 F HA -0.068 4.459 4.527 -0.000 0.000 0.362 442 F C 0.468 176.282 175.800 0.023 0.000 1.106 442 F CA 0.938 58.954 58.000 0.026 0.000 1.333 442 F CB 0.382 39.397 39.000 0.025 0.000 0.996 442 F HN 0.317 nan 8.300 nan 0.000 0.608 443 N N 6.327 124.522 118.700 -0.841 0.000 2.549 443 N HA 0.241 4.981 4.740 -0.000 0.000 0.290 443 N C -2.276 172.747 175.510 -0.811 0.000 1.122 443 N CA -1.454 51.274 53.050 -0.537 0.000 0.885 443 N CB 2.068 40.392 38.487 -0.271 0.000 1.455 443 N HN 0.184 nan 8.380 nan 0.000 0.521 444 P HA 0.011 nan 4.420 nan 0.000 0.236 444 P C 0.007 177.259 177.300 -0.080 0.000 1.172 444 P CA 1.041 64.107 63.100 -0.056 0.000 0.759 444 P CB 0.630 32.471 31.700 0.234 0.000 0.843 445 N N -0.573 118.049 118.700 -0.129 0.000 2.684 445 N HA -0.023 4.717 4.740 -0.000 0.000 0.220 445 N C 1.275 176.722 175.510 -0.104 0.000 1.037 445 N CA -0.099 52.904 53.050 -0.078 0.000 0.975 445 N CB -0.581 37.879 38.487 -0.045 0.000 1.426 445 N HN -0.118 nan 8.380 nan 0.000 0.450 446 N N 2.515 121.137 118.700 -0.130 0.000 2.601 446 N HA -0.031 4.708 4.740 -0.000 0.000 0.201 446 N C -0.362 175.068 175.510 -0.133 0.000 1.355 446 N CA 0.073 53.057 53.050 -0.109 0.000 0.880 446 N CB -0.512 37.917 38.487 -0.098 0.000 1.071 446 N HN 0.306 nan 8.380 nan 0.000 0.454 447 I N -1.458 119.016 120.570 -0.161 0.000 2.752 447 I HA 0.050 4.220 4.170 -0.000 0.000 0.287 447 I C -0.186 175.907 176.117 -0.040 0.000 1.188 447 I CA -0.111 61.115 61.300 -0.123 0.000 1.427 447 I CB 0.179 38.128 38.000 -0.085 0.000 1.365 447 I HN -0.246 nan 8.210 nan 0.000 0.585 448 V N 6.938 126.847 119.914 -0.008 0.000 2.462 448 V HA 0.242 4.362 4.120 -0.000 0.000 0.257 448 V C 0.162 176.278 176.094 0.036 0.000 0.944 448 V CA -0.377 61.933 62.300 0.018 0.000 0.903 448 V CB 0.220 32.062 31.823 0.032 0.000 1.128 448 V HN 0.750 nan 8.190 nan 0.000 0.486 449 I N -0.282 120.312 120.570 0.039 0.000 3.062 449 I HA 0.891 5.060 4.170 -0.000 0.000 0.318 449 I C 0.361 176.462 176.117 -0.027 0.000 1.026 449 I CA -0.580 60.743 61.300 0.037 0.000 1.096 449 I CB 1.719 39.766 38.000 0.079 0.000 1.348 449 I HN 0.276 nan 8.210 nan 0.000 0.543 450 S N 1.494 117.131 115.700 -0.105 0.000 2.605 450 S HA 0.738 5.208 4.470 -0.000 0.000 0.308 450 S C -1.036 173.295 174.600 -0.449 0.000 1.113 450 S CA -0.568 57.446 58.200 -0.309 0.000 1.049 450 S CB 0.294 63.294 63.200 -0.333 0.000 1.001 450 S HN 0.722 nan 8.310 nan 0.000 0.480 451 Y N 1.297 121.116 120.300 -0.801 0.000 2.602 451 Y HA 0.803 5.353 4.550 -0.000 0.000 0.342 451 Y C -1.598 173.674 175.900 -1.047 0.000 1.029 451 Y CA -1.629 55.849 58.100 -1.036 0.000 1.080 451 Y CB 1.079 38.880 38.460 -1.099 0.000 1.284 451 Y HN 0.522 nan 8.280 nan 0.000 0.485 452 Y N 1.818 122.028 120.300 -0.149 0.000 2.628 452 Y HA 0.433 4.983 4.550 -0.000 0.000 0.354 452 Y C -2.853 173.142 175.900 0.157 0.000 1.061 452 Y CA -2.408 55.678 58.100 -0.024 0.000 1.251 452 Y CB 1.013 39.450 38.460 -0.039 0.000 1.098 452 Y HN 0.407 nan 8.280 nan 0.000 0.626 453 P HA 0.282 nan 4.420 nan 0.000 0.281 453 P C -0.076 177.351 177.300 0.211 0.000 1.281 453 P CA -0.407 62.915 63.100 0.370 0.000 0.811 453 P CB 1.938 33.876 31.700 0.396 0.000 1.154 454 S N -0.750 115.046 115.700 0.159 0.000 2.651 454 S HA 0.204 4.674 4.470 -0.000 0.000 0.291 454 S C 1.324 175.966 174.600 0.071 0.000 1.141 454 S CA -0.650 57.605 58.200 0.092 0.000 1.027 454 S CB 0.531 63.769 63.200 0.064 0.000 1.043 454 S HN 0.265 nan 8.310 nan 0.000 0.530 455 K N 1.316 121.745 120.400 0.048 0.000 2.059 455 K HA -0.191 4.129 4.320 -0.000 0.000 0.212 455 K C 1.774 178.392 176.600 0.030 0.000 1.050 455 K CA 1.698 58.007 56.287 0.035 0.000 0.927 455 K CB -0.190 32.324 32.500 0.023 0.000 0.714 455 K HN 0.359 nan 8.250 nan 0.000 0.447 456 K N 1.082 121.495 120.400 0.023 0.000 2.360 456 K HA -0.045 4.275 4.320 -0.000 0.000 0.201 456 K C 0.315 176.922 176.600 0.012 0.000 1.046 456 K CA 0.429 56.724 56.287 0.012 0.000 0.945 456 K CB 0.045 32.547 32.500 0.004 0.000 0.750 456 K HN 0.017 nan 8.250 nan 0.000 0.464 457 I N 2.945 123.531 120.570 0.027 0.000 2.664 457 I HA -0.114 4.056 4.170 -0.000 0.000 0.284 457 I C 0.134 176.262 176.117 0.018 0.000 1.154 457 I CA 0.359 61.675 61.300 0.026 0.000 1.402 457 I CB -0.185 37.861 38.000 0.077 0.000 1.395 457 I HN 0.268 nan 8.210 nan 0.000 0.545 458 D N 7.312 127.709 120.400 -0.005 0.000 2.389 458 D HA 0.004 4.644 4.640 -0.000 0.000 0.263 458 D C 0.932 177.224 176.300 -0.014 0.000 1.255 458 D CA 0.196 54.191 54.000 -0.008 0.000 0.914 458 D CB 0.962 41.751 40.800 -0.018 0.000 1.116 458 D HN 0.442 nan 8.370 nan 0.000 0.502 459 L N 3.380 124.605 121.223 0.003 0.000 2.102 459 L HA -0.031 4.308 4.340 -0.000 0.000 0.202 459 L C 2.410 179.267 176.870 -0.022 0.000 1.076 459 L CA 0.412 55.251 54.840 -0.002 0.000 0.761 459 L CB -0.281 41.810 42.059 0.054 0.000 0.921 459 L HN 0.494 nan 8.230 nan 0.000 0.444 460 E N 0.819 121.016 120.200 -0.006 0.000 2.118 460 E HA -0.301 4.049 4.350 -0.000 0.000 0.195 460 E C 2.098 178.687 176.600 -0.019 0.000 0.992 460 E CA 1.446 57.842 56.400 -0.007 0.000 0.804 460 E CB 0.162 29.861 29.700 -0.001 0.000 0.741 460 E HN 0.271 nan 8.360 nan 0.000 0.458 461 K N 0.458 120.844 120.400 -0.024 0.000 2.001 461 K HA -0.202 4.118 4.320 -0.000 0.000 0.214 461 K C 2.350 178.926 176.600 -0.040 0.000 1.050 461 K CA 1.594 57.864 56.287 -0.028 0.000 0.934 461 K CB -0.312 32.170 32.500 -0.030 0.000 0.718 461 K HN 0.119 nan 8.250 nan 0.000 0.443 462 L N 0.964 122.145 121.223 -0.070 0.000 1.943 462 L HA -0.242 4.098 4.340 -0.000 0.000 0.215 462 L C 2.342 179.159 176.870 -0.089 0.000 1.074 462 L CA 1.734 56.511 54.840 -0.105 0.000 0.759 462 L CB -0.336 41.589 42.059 -0.223 0.000 0.888 462 L HN 0.121 nan 8.230 nan 0.000 0.433 463 R N -0.246 120.197 120.500 -0.094 0.000 2.226 463 R HA -0.186 4.154 4.340 -0.000 0.000 0.246 463 R C 1.877 178.168 176.300 -0.015 0.000 1.161 463 R CA 1.507 57.584 56.100 -0.038 0.000 0.997 463 R CB -0.341 29.960 30.300 0.002 0.000 0.870 463 R HN 0.570 nan 8.270 nan 0.000 0.465 464 N N 0.064 118.755 118.700 -0.016 0.000 2.300 464 N HA -0.089 4.651 4.740 -0.000 0.000 0.179 464 N C 1.175 176.684 175.510 -0.002 0.000 1.016 464 N CA 1.126 54.172 53.050 -0.006 0.000 0.876 464 N CB 0.119 38.603 38.487 -0.005 0.000 0.979 464 N HN 0.156 nan 8.380 nan 0.000 0.432 465 K N 0.296 120.694 120.400 -0.003 0.000 2.211 465 K HA 0.134 4.453 4.320 -0.000 0.000 0.201 465 K C 0.235 176.841 176.600 0.010 0.000 1.052 465 K CA 0.059 56.353 56.287 0.011 0.000 0.973 465 K CB 0.346 32.860 32.500 0.023 0.000 0.766 465 K HN -0.093 nan 8.250 nan 0.000 0.466 466 V N 2.505 122.420 119.914 0.001 0.000 2.572 466 V HA 0.006 4.126 4.120 -0.000 0.000 0.291 466 V C 1.217 177.310 176.094 -0.002 0.000 1.039 466 V CA -0.098 62.204 62.300 0.003 0.000 1.055 466 V CB 1.210 33.035 31.823 0.003 0.000 0.969 466 V HN 0.124 nan 8.190 nan 0.000 0.482 467 K N 4.275 124.669 120.400 -0.011 0.000 2.098 467 K HA 0.121 4.441 4.320 -0.000 0.000 0.203 467 K C 0.842 177.440 176.600 -0.004 0.000 1.051 467 K CA 1.165 57.444 56.287 -0.013 0.000 0.957 467 K CB 0.255 32.738 32.500 -0.029 0.000 0.738 467 K HN 0.674 nan 8.250 nan 0.000 0.447 468 R N 0.267 120.767 120.500 -0.001 0.000 2.575 468 R HA 0.416 4.756 4.340 -0.000 0.000 0.293 468 R C -1.604 174.695 176.300 -0.001 0.000 0.983 468 R CA -0.830 55.271 56.100 0.001 0.000 0.887 468 R CB 2.459 32.764 30.300 0.009 0.000 1.184 468 R HN -0.092 nan 8.270 nan 0.000 0.445 469 V N 4.039 123.943 119.914 -0.017 0.000 2.483 469 V HA 0.583 4.703 4.120 -0.000 0.000 0.295 469 V C 0.056 176.048 176.094 -0.170 0.000 1.035 469 V CA -0.846 61.423 62.300 -0.051 0.000 0.896 469 V CB 1.659 33.490 31.823 0.013 0.000 0.986 469 V HN 0.613 nan 8.190 nan 0.000 0.447 470 R N 3.667 123.978 120.500 -0.316 0.000 2.867 470 R HA 0.740 5.079 4.340 -0.000 0.000 0.268 470 R C -1.236 174.559 176.300 -0.841 0.000 1.014 470 R CA -0.853 54.864 56.100 -0.638 0.000 0.946 470 R CB 2.526 32.370 30.300 -0.761 0.000 1.208 470 R HN 0.659 nan 8.270 nan 0.000 0.477 471 I N 2.020 121.920 120.570 -1.117 0.000 2.580 471 I HA 0.121 4.290 4.170 -0.000 0.000 0.268 471 I C -0.345 175.345 176.117 -0.711 0.000 1.261 471 I CA -0.075 60.706 61.300 -0.865 0.000 1.115 471 I CB 0.912 38.476 38.000 -0.726 0.000 1.387 471 I HN 0.529 nan 8.210 nan 0.000 0.474 472 F N 2.518 122.226 119.950 -0.403 0.000 2.765 472 F HA 0.260 4.787 4.527 -0.000 0.000 0.302 472 F C 1.869 177.516 175.800 -0.255 0.000 1.111 472 F CA 0.346 57.960 58.000 -0.642 0.000 1.359 472 F CB 0.469 38.349 39.000 -1.866 0.000 1.097 472 F HN 0.659 nan 8.300 nan 0.000 0.577 473 G N 1.323 110.203 108.800 0.133 0.000 2.273 473 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.280 473 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.280 473 G C -0.068 174.965 174.900 0.222 0.000 1.047 473 G CA 0.139 45.366 45.100 0.212 0.000 0.869 473 G HN 0.843 nan 8.290 nan 0.000 0.502 474 A N -1.361 121.602 122.820 0.238 0.000 2.626 474 A HA 0.640 4.960 4.320 -0.000 0.000 0.293 474 A C 0.093 177.804 177.584 0.213 0.000 1.111 474 A CA 0.484 52.667 52.037 0.244 0.000 0.874 474 A CB 0.180 19.384 19.000 0.340 0.000 1.451 474 A HN 1.099 nan 8.150 nan 0.000 0.396 475 F N 2.523 122.481 119.950 0.014 0.000 2.206 475 F HA 0.122 4.649 4.527 -0.000 0.000 0.298 475 F C 1.926 177.739 175.800 0.023 0.000 1.090 475 F CA 2.583 60.590 58.000 0.011 0.000 1.323 475 F CB 0.090 39.035 39.000 -0.091 0.000 1.028 475 F HN 0.607 nan 8.300 nan 0.000 0.492 476 G N 0.832 109.705 108.800 0.121 0.000 2.604 476 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.216 476 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.216 476 G C 1.541 176.370 174.900 -0.118 0.000 1.265 476 G CA 1.021 46.121 45.100 0.000 0.000 0.804 476 G HN 0.379 nan 8.290 nan 0.000 0.579 477 L N 0.779 121.943 121.223 -0.098 0.000 2.137 477 L HA -0.115 4.225 4.340 -0.000 0.000 0.213 477 L C 2.662 179.420 176.870 -0.187 0.000 1.085 477 L CA 2.346 57.066 54.840 -0.199 0.000 0.760 477 L CB -0.480 41.448 42.059 -0.218 0.000 0.893 477 L HN 0.442 nan 8.230 nan 0.000 0.434 478 E N -1.370 118.765 120.200 -0.109 0.000 2.150 478 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 478 E C 2.189 178.705 176.600 -0.140 0.000 0.985 478 E CA 1.469 57.807 56.400 -0.104 0.000 0.814 478 E CB -0.132 29.529 29.700 -0.065 0.000 0.752 478 E HN 0.533 nan 8.360 nan 0.000 0.466 479 M N -0.200 119.226 119.600 -0.289 0.000 2.065 479 M HA -0.254 4.225 4.480 -0.000 0.000 0.259 479 M C 2.479 178.721 176.300 -0.098 0.000 1.069 479 M CA 1.274 56.431 55.300 -0.237 0.000 1.110 479 M CB -0.381 32.072 32.600 -0.246 0.000 1.328 479 M HN 0.280 nan 8.290 nan 0.000 0.405 480 C N -0.807 118.407 119.300 -0.143 0.000 2.410 480 C HA -0.182 4.278 4.460 -0.000 0.000 0.281 480 C C 2.472 177.484 174.990 0.037 0.000 1.318 480 C CA 0.517 59.428 59.018 -0.177 0.000 1.776 480 C CB -1.359 25.921 27.740 -0.768 0.000 1.942 480 C HN 0.469 nan 8.230 nan 0.000 0.508 481 Y N 0.505 120.725 120.300 -0.133 0.000 2.571 481 Y HA -0.018 4.532 4.550 -0.000 0.000 0.294 481 Y C 2.269 178.188 175.900 0.031 0.000 1.141 481 Y CA 0.635 58.735 58.100 -0.000 0.000 1.308 481 Y CB -0.543 37.954 38.460 0.061 0.000 1.002 481 Y HN 0.221 nan 8.280 nan 0.000 0.551 482 V N -1.186 118.813 119.914 0.141 0.000 2.446 482 V HA -0.129 3.991 4.120 -0.000 0.000 0.244 482 V C 2.530 178.665 176.094 0.068 0.000 1.039 482 V CA 1.124 63.476 62.300 0.087 0.000 1.045 482 V CB -1.355 30.497 31.823 0.049 0.000 0.681 482 V HN 0.305 nan 8.190 nan 0.000 0.459 483 A N 1.687 124.541 122.820 0.058 0.000 1.997 483 A HA -0.283 4.037 4.320 -0.000 0.000 0.221 483 A C 2.075 179.711 177.584 0.086 0.000 1.172 483 A CA 2.543 54.620 52.037 0.066 0.000 0.645 483 A CB -0.425 18.625 19.000 0.084 0.000 0.813 483 A HN 0.799 nan 8.150 nan 0.000 0.454 484 K N -3.006 117.447 120.400 0.088 0.000 2.387 484 K HA 0.477 4.797 4.320 -0.000 0.000 0.203 484 K C 0.851 177.472 176.600 0.036 0.000 1.030 484 K CA 0.538 56.863 56.287 0.062 0.000 1.099 484 K CB 0.099 32.631 32.500 0.053 0.000 0.863 484 K HN 0.810 nan 8.250 nan 0.000 0.529 485 G N 0.743 109.572 108.800 0.048 0.000 2.176 485 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.253 485 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.253 485 G C 0.842 175.767 174.900 0.042 0.000 0.979 485 G CA 0.594 45.721 45.100 0.044 0.000 0.641 485 G HN 0.334 nan 8.290 nan 0.000 0.530 486 T N 0.768 115.346 114.554 0.040 0.000 2.542 486 T HA 0.091 4.441 4.350 -0.000 0.000 0.257 486 T C 1.484 176.248 174.700 0.107 0.000 1.111 486 T CA 1.005 63.141 62.100 0.061 0.000 1.203 486 T CB -0.074 68.827 68.868 0.054 0.000 0.866 486 T HN 0.331 nan 8.240 nan 0.000 0.399 487 L N 2.228 123.547 121.223 0.159 0.000 2.416 487 L HA 0.096 4.436 4.340 -0.000 0.000 0.272 487 L C 1.345 178.277 176.870 0.103 0.000 1.161 487 L CA -0.278 54.651 54.840 0.148 0.000 0.845 487 L CB 0.559 42.728 42.059 0.183 0.000 1.119 487 L HN 0.255 nan 8.230 nan 0.000 0.464 488 D N 1.925 122.376 120.400 0.085 0.000 2.149 488 D HA 0.083 4.722 4.640 -0.000 0.000 0.201 488 D C 0.411 176.785 176.300 0.124 0.000 0.972 488 D CA 1.046 55.099 54.000 0.090 0.000 0.835 488 D CB 0.591 41.427 40.800 0.060 0.000 0.966 488 D HN 0.622 nan 8.370 nan 0.000 0.476 489 A N -0.783 122.108 122.820 0.120 0.000 2.515 489 A HA 0.511 4.830 4.320 -0.000 0.000 0.292 489 A C -1.867 175.781 177.584 0.107 0.000 1.065 489 A CA -0.430 51.690 52.037 0.139 0.000 0.641 489 A CB 1.706 20.829 19.000 0.204 0.000 1.306 489 A HN 0.030 nan 8.150 nan 0.000 0.441 490 V N 1.148 121.144 119.914 0.135 0.000 2.719 490 V HA 0.634 4.754 4.120 -0.000 0.000 0.289 490 V C -1.514 174.786 176.094 0.343 0.000 1.167 490 V CA -0.454 61.899 62.300 0.089 0.000 0.929 490 V CB 0.764 32.559 31.823 -0.046 0.000 1.050 490 V HN 1.717 nan 8.190 nan 0.000 0.448 491 F N 3.406 123.581 119.950 0.375 0.000 2.629 491 F HA 0.943 5.470 4.527 -0.000 0.000 0.386 491 F C -0.043 176.035 175.800 0.464 0.000 1.135 491 F CA -0.723 57.522 58.000 0.409 0.000 1.116 491 F CB 1.295 40.431 39.000 0.225 0.000 1.426 491 F HN 0.408 nan 8.300 nan 0.000 0.501 492 D N 0.660 121.396 120.400 0.559 0.000 2.881 492 D HA 0.046 4.686 4.640 -0.000 0.000 0.238 492 D C 0.060 176.478 176.300 0.197 0.000 1.368 492 D CA -0.019 54.152 54.000 0.285 0.000 0.871 492 D CB 1.356 42.061 40.800 -0.159 0.000 1.516 492 D HN 0.634 nan 8.370 nan 0.000 0.544 493 V N 1.553 121.649 119.914 0.305 0.000 3.592 493 V HA 0.165 4.285 4.120 -0.000 0.000 0.272 493 V C 0.642 176.790 176.094 0.090 0.000 1.228 493 V CA 0.391 62.780 62.300 0.148 0.000 1.173 493 V CB -0.982 30.912 31.823 0.118 0.000 0.873 493 V HN 0.367 nan 8.190 nan 0.000 0.476 494 R N 0.371 120.920 120.500 0.082 0.000 3.050 494 R HA 0.512 4.852 4.340 -0.000 0.000 0.275 494 R C -2.701 173.586 176.300 -0.021 0.000 1.373 494 R CA -1.946 54.175 56.100 0.036 0.000 1.612 494 R CB -0.259 30.075 30.300 0.057 0.000 1.218 494 R HN 0.172 nan 8.270 nan 0.000 0.621 495 P HA -0.170 nan 4.420 nan 0.000 0.214 495 P C -0.322 176.927 177.300 -0.086 0.000 0.970 495 P CA 0.673 63.735 63.100 -0.063 0.000 1.047 495 P CB 0.304 31.979 31.700 -0.042 0.000 1.015 496 K N 2.262 122.581 120.400 -0.135 0.000 2.485 496 K HA 0.081 4.401 4.320 -0.000 0.000 0.200 496 K C 0.139 176.631 176.600 -0.179 0.000 1.344 496 K CA 0.057 56.256 56.287 -0.147 0.000 0.948 496 K CB -0.264 32.135 32.500 -0.169 0.000 1.454 496 K HN 0.175 nan 8.250 nan 0.000 0.502 497 V N 4.422 124.175 119.914 -0.269 0.000 2.475 497 V HA 0.067 4.187 4.120 -0.000 0.000 0.292 497 V C -0.266 175.707 176.094 -0.202 0.000 1.003 497 V CA 0.115 62.241 62.300 -0.289 0.000 1.120 497 V CB -0.052 31.457 31.823 -0.522 0.000 0.937 497 V HN 0.230 nan 8.190 nan 0.000 0.476 498 R N 5.198 125.610 120.500 -0.146 0.000 2.531 498 R HA 0.674 5.014 4.340 -0.000 0.000 0.260 498 R C 1.576 177.784 176.300 -0.153 0.000 1.144 498 R CA -0.130 55.899 56.100 -0.118 0.000 1.171 498 R CB 0.240 30.497 30.300 -0.072 0.000 1.199 498 R HN 0.739 nan 8.270 nan 0.000 0.594 499 A N 0.617 123.355 122.820 -0.138 0.000 1.859 499 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 499 A C 2.096 179.581 177.584 -0.165 0.000 1.198 499 A CA 2.067 53.975 52.037 -0.214 0.000 0.629 499 A CB -1.034 17.948 19.000 -0.029 0.000 0.830 499 A HN 0.475 nan 8.150 nan 0.000 0.446 500 V N 0.690 120.570 119.914 -0.056 0.000 2.764 500 V HA -0.275 3.845 4.120 -0.000 0.000 0.261 500 V C 1.639 177.718 176.094 -0.025 0.000 1.108 500 V CA 2.753 65.044 62.300 -0.015 0.000 1.129 500 V CB -0.787 31.039 31.823 0.004 0.000 0.701 500 V HN 0.583 nan 8.190 nan 0.000 0.495 501 D N 0.042 120.417 120.400 -0.043 0.000 2.183 501 D HA 0.011 4.651 4.640 -0.000 0.000 0.205 501 D C 1.736 178.053 176.300 0.028 0.000 0.962 501 D CA 1.809 55.808 54.000 -0.001 0.000 0.849 501 D CB 0.170 40.969 40.800 -0.002 0.000 0.978 501 D HN 0.716 nan 8.370 nan 0.000 0.488 502 I N -2.137 118.420 120.570 -0.021 0.000 4.057 502 I HA 0.312 4.482 4.170 -0.000 0.000 0.334 502 I C 2.179 178.308 176.117 0.020 0.000 1.308 502 I CA -0.273 61.044 61.300 0.028 0.000 1.125 502 I CB 0.204 38.210 38.000 0.011 0.000 1.034 502 I HN -0.264 nan 8.210 nan 0.000 0.401 503 A N 2.782 125.601 122.820 -0.002 0.000 1.849 503 A HA -0.297 4.023 4.320 -0.000 0.000 0.216 503 A C 2.615 180.316 177.584 0.195 0.000 1.225 503 A CA 3.291 55.452 52.037 0.207 0.000 0.653 503 A CB -1.397 17.763 19.000 0.265 0.000 0.844 503 A HN 0.623 nan 8.150 nan 0.000 0.453 504 S N -1.060 114.640 115.700 0.000 0.000 2.402 504 S HA -0.137 4.333 4.470 -0.000 0.000 0.233 504 S C 1.858 176.425 174.600 -0.056 0.000 1.030 504 S CA 1.980 60.108 58.200 -0.119 0.000 1.003 504 S CB -0.653 62.430 63.200 -0.196 0.000 0.813 504 S HN 0.421 nan 8.310 nan 0.000 0.477 505 S N -0.028 115.671 115.700 -0.000 0.000 2.558 505 S HA 0.206 4.675 4.470 -0.000 0.000 0.217 505 S C 1.105 175.741 174.600 0.061 0.000 0.975 505 S CA 0.090 58.284 58.200 -0.009 0.000 0.912 505 S CB -0.426 62.746 63.200 -0.046 0.000 0.776 505 S HN 0.687 nan 8.310 nan 0.000 0.526 506 Y N 2.577 122.903 120.300 0.043 0.000 2.114 506 Y HA -0.093 4.457 4.550 -0.000 0.000 0.284 506 Y C 1.735 177.696 175.900 0.103 0.000 1.143 506 Y CA 1.474 59.641 58.100 0.112 0.000 1.135 506 Y CB -0.374 38.228 38.460 0.238 0.000 0.980 506 Y HN 0.183 nan 8.280 nan 0.000 0.499 507 I N 0.158 120.830 120.570 0.170 0.000 2.335 507 I HA -0.326 3.844 4.170 -0.000 0.000 0.251 507 I C 2.023 178.104 176.117 -0.059 0.000 1.129 507 I CA 1.373 62.715 61.300 0.069 0.000 1.402 507 I CB -0.323 37.702 38.000 0.041 0.000 1.069 507 I HN 0.346 nan 8.210 nan 0.000 0.424 508 I N -0.603 119.924 120.570 -0.072 0.000 2.703 508 I HA -0.165 4.004 4.170 -0.000 0.000 0.259 508 I C 2.462 178.541 176.117 -0.062 0.000 1.151 508 I CA 0.627 61.886 61.300 -0.069 0.000 1.470 508 I CB -0.412 37.561 38.000 -0.044 0.000 1.112 508 I HN 0.308 nan 8.210 nan 0.000 0.437 509 C N 1.082 120.329 119.300 -0.088 0.000 2.466 509 C HA -0.061 4.399 4.460 -0.000 0.000 0.278 509 C C 2.741 177.668 174.990 -0.104 0.000 1.288 509 C CA 0.386 59.354 59.018 -0.082 0.000 1.722 509 C CB -0.670 27.018 27.740 -0.088 0.000 2.017 509 C HN 0.395 nan 8.230 nan 0.000 0.488 510 K N 1.292 121.578 120.400 -0.190 0.000 2.000 510 K HA -0.129 4.190 4.320 -0.000 0.000 0.218 510 K C 1.456 178.011 176.600 -0.076 0.000 1.053 510 K CA 1.403 57.589 56.287 -0.170 0.000 0.946 510 K CB -0.875 31.489 32.500 -0.228 0.000 0.723 510 K HN 0.378 nan 8.250 nan 0.000 0.446 511 E N -0.047 120.115 120.200 -0.063 0.000 2.428 511 E HA -0.004 4.346 4.350 -0.000 0.000 0.199 511 E C 0.555 177.135 176.600 -0.035 0.000 1.172 511 E CA 0.265 56.639 56.400 -0.043 0.000 0.941 511 E CB -0.116 29.548 29.700 -0.060 0.000 1.001 511 E HN 0.339 nan 8.360 nan 0.000 0.501 512 A N -1.957 120.850 122.820 -0.022 0.000 2.591 512 A HA 0.474 4.794 4.320 -0.000 0.000 0.204 512 A C 1.408 179.000 177.584 0.014 0.000 1.410 512 A CA 0.559 52.598 52.037 0.004 0.000 1.065 512 A CB 0.633 19.640 19.000 0.012 0.000 1.362 512 A HN 0.202 nan 8.150 nan 0.000 0.566 513 G N -1.078 107.723 108.800 0.001 0.000 2.184 513 G HA2 0.227 4.187 3.960 -0.000 0.000 0.206 513 G HA3 0.227 4.187 3.960 -0.000 0.000 0.206 513 G C 0.543 175.449 174.900 0.011 0.000 0.995 513 G CA 0.247 45.354 45.100 0.011 0.000 0.651 513 G HN 1.690 nan 8.290 nan 0.000 0.511 514 A N 0.780 123.599 122.820 -0.001 0.000 2.445 514 A HA 0.648 4.968 4.320 -0.000 0.000 0.242 514 A C 0.949 178.534 177.584 0.003 0.000 1.075 514 A CA 0.124 52.167 52.037 0.009 0.000 0.777 514 A CB 0.184 19.183 19.000 -0.001 0.000 1.013 514 A HN 0.954 nan 8.150 nan 0.000 0.493 515 L N 1.237 122.477 121.223 0.028 0.000 2.453 515 L HA 0.403 4.743 4.340 -0.000 0.000 0.261 515 L C -0.045 176.857 176.870 0.053 0.000 1.179 515 L CA -0.042 54.819 54.840 0.035 0.000 0.813 515 L CB 0.358 42.444 42.059 0.045 0.000 1.110 515 L HN 0.563 nan 8.230 nan 0.000 0.466 516 I N 1.226 121.842 120.570 0.077 0.000 2.917 516 I HA 0.072 4.242 4.170 -0.000 0.000 0.292 516 I C 0.332 176.557 176.117 0.181 0.000 1.510 516 I CA -0.126 61.258 61.300 0.141 0.000 0.858 516 I CB 1.287 39.374 38.000 0.145 0.000 1.862 516 I HN 0.730 nan 8.210 nan 0.000 0.615 517 T N -0.804 113.833 114.554 0.139 0.000 2.816 517 T HA 0.373 4.723 4.350 -0.000 0.000 0.282 517 T C 0.048 174.818 174.700 0.116 0.000 0.993 517 T CA -0.347 61.820 62.100 0.113 0.000 0.994 517 T CB 1.806 70.718 68.868 0.073 0.000 1.025 517 T HN 0.438 nan 8.240 nan 0.000 0.529 518 D N -0.716 119.733 120.400 0.083 0.000 2.567 518 D HA 0.204 4.844 4.640 -0.000 0.000 0.275 518 D C 1.437 177.758 176.300 0.034 0.000 1.195 518 D CA -0.457 53.582 54.000 0.064 0.000 1.087 518 D CB 0.191 41.023 40.800 0.053 0.000 1.165 518 D HN 0.768 nan 8.370 nan 0.000 0.609 519 E N 0.123 120.333 120.200 0.017 0.000 2.033 519 E HA -0.293 4.057 4.350 -0.000 0.000 0.199 519 E C 0.656 177.245 176.600 -0.019 0.000 1.011 519 E CA 1.183 57.578 56.400 -0.007 0.000 0.815 519 E CB -0.756 28.938 29.700 -0.009 0.000 0.755 519 E HN 0.480 nan 8.360 nan 0.000 0.451 520 N N 0.921 119.615 118.700 -0.010 0.000 2.542 520 N HA 0.091 4.831 4.740 -0.000 0.000 0.234 520 N C 0.033 175.537 175.510 -0.010 0.000 1.257 520 N CA 0.118 53.160 53.050 -0.014 0.000 0.883 520 N CB 0.108 38.589 38.487 -0.010 0.000 1.197 520 N HN 0.468 nan 8.380 nan 0.000 0.488 521 G N 1.233 110.028 108.800 -0.009 0.000 2.269 521 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.277 521 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.277 521 G C -0.614 174.293 174.900 0.012 0.000 1.008 521 G CA 0.472 45.571 45.100 -0.001 0.000 0.774 521 G HN 0.456 nan 8.290 nan 0.000 0.511 522 D N -0.151 120.261 120.400 0.020 0.000 2.228 522 D HA 0.440 5.080 4.640 -0.000 0.000 0.247 522 D C 0.336 176.664 176.300 0.047 0.000 0.995 522 D CA -0.787 53.228 54.000 0.026 0.000 0.903 522 D CB 0.750 41.561 40.800 0.018 0.000 1.205 522 D HN 0.072 nan 8.370 nan 0.000 0.459 523 E N 1.349 121.580 120.200 0.051 0.000 2.924 523 E HA -0.082 4.268 4.350 -0.000 0.000 0.236 523 E C -0.304 176.354 176.600 0.097 0.000 1.028 523 E CA 0.079 56.526 56.400 0.078 0.000 0.952 523 E CB 0.209 29.949 29.700 0.066 0.000 0.918 523 E HN 0.313 nan 8.360 nan 0.000 0.536 524 L N 5.338 126.646 121.223 0.142 0.000 2.540 524 L HA -0.061 4.279 4.340 -0.000 0.000 0.276 524 L C -0.082 176.883 176.870 0.158 0.000 1.212 524 L CA 0.878 55.814 54.840 0.160 0.000 0.893 524 L CB 0.288 42.477 42.059 0.216 0.000 1.138 524 L HN 0.217 nan 8.230 nan 0.000 0.491 525 K N 6.572 127.032 120.400 0.101 0.000 2.378 525 K HA 0.573 4.892 4.320 -0.000 0.000 0.252 525 K C -1.083 175.556 176.600 0.065 0.000 0.931 525 K CA -0.444 55.850 56.287 0.012 0.000 0.794 525 K CB 2.250 34.726 32.500 -0.040 0.000 1.181 525 K HN 0.584 nan 8.250 nan 0.000 0.425 526 F N -1.676 118.160 119.950 -0.189 0.000 2.715 526 F HA 0.557 5.084 4.527 -0.000 0.000 0.318 526 F C -1.115 174.560 175.800 -0.208 0.000 1.141 526 F CA -1.120 56.771 58.000 -0.183 0.000 0.950 526 F CB 1.399 40.280 39.000 -0.198 0.000 1.374 526 F HN 0.256 nan 8.300 nan 0.000 0.477 527 D N 1.041 121.462 120.400 0.035 0.000 2.269 527 D HA 0.367 5.007 4.640 -0.000 0.000 0.244 527 D C -0.884 175.449 176.300 0.055 0.000 0.992 527 D CA -0.416 53.535 54.000 -0.083 0.000 0.894 527 D CB 2.208 42.979 40.800 -0.048 0.000 1.248 527 D HN 0.643 nan 8.370 nan 0.000 0.468 528 L N 4.185 125.364 121.223 -0.074 0.000 2.385 528 L HA 0.198 4.538 4.340 -0.000 0.000 0.285 528 L C -0.119 176.763 176.870 0.020 0.000 1.125 528 L CA -0.247 54.589 54.840 -0.008 0.000 0.890 528 L CB -0.678 41.329 42.059 -0.086 0.000 1.251 528 L HN 0.318 nan 8.230 nan 0.000 0.445 529 N N 2.099 120.826 118.700 0.046 0.000 2.504 529 N HA 0.222 4.962 4.740 -0.000 0.000 0.268 529 N C -0.476 175.045 175.510 0.019 0.000 1.184 529 N CA -0.719 52.346 53.050 0.025 0.000 0.875 529 N CB 1.734 40.228 38.487 0.012 0.000 1.630 529 N HN 0.193 nan 8.380 nan 0.000 0.486 530 A N 0.094 122.923 122.820 0.015 0.000 2.327 530 A HA 0.359 4.679 4.320 -0.000 0.000 0.228 530 A C 0.104 177.686 177.584 -0.003 0.000 1.275 530 A CA 0.487 52.528 52.037 0.007 0.000 0.875 530 A CB -0.645 18.365 19.000 0.016 0.000 0.925 530 A HN 0.729 nan 8.150 nan 0.000 0.493 531 T N -0.880 113.671 114.554 -0.006 0.000 2.633 531 T HA 0.404 4.754 4.350 -0.000 0.000 0.262 531 T C -1.124 173.564 174.700 -0.020 0.000 0.920 531 T CA -0.504 61.589 62.100 -0.012 0.000 1.062 531 T CB 0.428 69.291 68.868 -0.007 0.000 1.390 531 T HN 0.279 nan 8.240 nan 0.000 0.549 532 D N 1.915 122.303 120.400 -0.020 0.000 5.198 532 D HA -0.136 4.504 4.640 -0.000 0.000 0.241 532 D C -0.356 175.919 176.300 -0.040 0.000 1.233 532 D CA 0.806 54.792 54.000 -0.024 0.000 1.361 532 D CB 0.134 40.926 40.800 -0.014 0.000 0.741 532 D HN 0.378 nan 8.370 nan 0.000 0.388 533 R N 1.762 122.234 120.500 -0.047 0.000 2.486 533 R HA 0.737 5.077 4.340 -0.000 0.000 0.286 533 R C 0.394 176.654 176.300 -0.066 0.000 0.999 533 R CA -0.785 55.273 56.100 -0.069 0.000 0.993 533 R CB 1.048 31.305 30.300 -0.071 0.000 1.084 533 R HN 0.378 nan 8.270 nan 0.000 0.487 534 L N -1.581 119.588 121.223 -0.091 0.000 2.403 534 L HA 0.515 4.854 4.340 -0.000 0.000 0.253 534 L C -0.794 176.024 176.870 -0.087 0.000 1.045 534 L CA -1.039 53.758 54.840 -0.071 0.000 0.845 534 L CB 1.627 43.651 42.059 -0.058 0.000 1.447 534 L HN 0.390 nan 8.230 nan 0.000 0.411 535 N N 0.997 119.669 118.700 -0.046 0.000 2.414 535 N HA 0.562 5.302 4.740 -0.000 0.000 0.256 535 N C -1.194 174.315 175.510 -0.003 0.000 1.029 535 N CA -0.310 52.724 53.050 -0.027 0.000 0.948 535 N CB 2.151 40.638 38.487 -0.000 0.000 1.102 535 N HN 0.658 nan 8.380 nan 0.000 0.496 536 I N 2.358 122.925 120.570 -0.004 0.000 2.797 536 I HA 0.493 4.663 4.170 -0.000 0.000 0.307 536 I C -0.934 175.320 176.117 0.228 0.000 1.033 536 I CA -0.723 60.636 61.300 0.098 0.000 1.071 536 I CB 1.683 39.740 38.000 0.094 0.000 1.255 536 I HN 0.442 nan 8.210 nan 0.000 0.445 537 I N 7.489 128.219 120.570 0.267 0.000 2.796 537 I HA 0.194 4.364 4.170 -0.000 0.000 0.277 537 I C -0.881 175.397 176.117 0.269 0.000 1.331 537 I CA -0.501 60.978 61.300 0.298 0.000 0.983 537 I CB 1.136 39.237 38.000 0.169 0.000 1.410 537 I HN 0.230 nan 8.210 nan 0.000 0.561 538 V N 3.485 123.581 119.914 0.304 0.000 2.637 538 V HA 0.600 4.719 4.120 -0.000 0.000 0.296 538 V C 0.736 176.926 176.094 0.161 0.000 1.046 538 V CA 0.152 62.562 62.300 0.184 0.000 1.066 538 V CB 1.150 33.035 31.823 0.104 0.000 0.968 538 V HN 0.750 nan 8.190 nan 0.000 0.483 539 A N 3.714 126.607 122.820 0.123 0.000 2.552 539 A HA 0.625 4.945 4.320 -0.000 0.000 0.288 539 A C 0.535 178.181 177.584 0.103 0.000 1.193 539 A CA -0.504 51.610 52.037 0.128 0.000 0.713 539 A CB 1.204 20.283 19.000 0.130 0.000 1.305 539 A HN 0.570 nan 8.150 nan 0.000 0.424 540 N N -0.518 118.259 118.700 0.128 0.000 2.333 540 N HA 0.118 4.858 4.740 -0.000 0.000 0.178 540 N C 0.456 176.033 175.510 0.113 0.000 1.018 540 N CA 1.533 54.663 53.050 0.135 0.000 0.882 540 N CB 0.203 38.813 38.487 0.205 0.000 0.984 540 N HN 1.030 nan 8.380 nan 0.000 0.434 541 S N -2.250 113.502 115.700 0.087 0.000 2.669 541 S HA 0.270 4.740 4.470 -0.000 0.000 0.266 541 S C 0.347 174.931 174.600 -0.026 0.000 1.149 541 S CA -0.566 57.648 58.200 0.024 0.000 0.842 541 S CB 0.583 63.782 63.200 -0.002 0.000 1.160 541 S HN -0.077 nan 8.310 nan 0.000 0.487 542 K N 1.118 121.479 120.400 -0.065 0.000 1.963 542 K HA -0.017 4.303 4.320 -0.000 0.000 0.216 542 K C 1.772 178.283 176.600 -0.147 0.000 1.045 542 K CA 2.650 58.888 56.287 -0.081 0.000 0.954 542 K CB -1.093 31.361 32.500 -0.078 0.000 0.732 542 K HN 0.721 nan 8.250 nan 0.000 0.442 543 E N 0.063 120.103 120.200 -0.266 0.000 2.132 543 E HA -0.364 3.986 4.350 -0.000 0.000 0.218 543 E C 2.032 178.381 176.600 -0.419 0.000 1.058 543 E CA 2.245 58.377 56.400 -0.447 0.000 0.882 543 E CB -0.489 28.721 29.700 -0.816 0.000 0.774 543 E HN 0.349 nan 8.360 nan 0.000 0.467 544 M N 0.924 120.282 119.600 -0.403 0.000 2.180 544 M HA -0.168 4.312 4.480 -0.000 0.000 0.260 544 M C 2.221 178.546 176.300 0.043 0.000 1.071 544 M CA 1.511 56.846 55.300 0.059 0.000 1.096 544 M CB -0.564 32.208 32.600 0.287 0.000 1.276 544 M HN 0.241 nan 8.290 nan 0.000 0.426 545 L N 0.631 121.867 121.223 0.021 0.000 2.034 545 L HA -0.301 4.038 4.340 -0.000 0.000 0.217 545 L C 1.758 178.615 176.870 -0.022 0.000 1.077 545 L CA 2.427 57.277 54.840 0.016 0.000 0.769 545 L CB -1.560 40.506 42.059 0.011 0.000 0.890 545 L HN 0.433 nan 8.230 nan 0.000 0.435 546 D N -0.139 120.230 120.400 -0.050 0.000 2.177 546 D HA -0.262 4.378 4.640 -0.000 0.000 0.189 546 D C 2.328 178.600 176.300 -0.046 0.000 1.002 546 D CA 2.215 56.179 54.000 -0.059 0.000 0.845 546 D CB -0.306 40.441 40.800 -0.087 0.000 0.960 546 D HN 0.448 nan 8.370 nan 0.000 0.447 547 I N 0.358 120.911 120.570 -0.028 0.000 2.091 547 I HA -0.324 3.846 4.170 -0.000 0.000 0.240 547 I C 2.476 178.578 176.117 -0.025 0.000 1.046 547 I CA 1.115 62.417 61.300 0.004 0.000 1.306 547 I CB -0.676 37.371 38.000 0.079 0.000 1.018 547 I HN 0.056 nan 8.210 nan 0.000 0.404 548 I N 0.629 121.181 120.570 -0.030 0.000 2.076 548 I HA -0.329 3.841 4.170 -0.000 0.000 0.237 548 I C 2.616 178.607 176.117 -0.209 0.000 1.059 548 I CA 1.555 62.775 61.300 -0.133 0.000 1.317 548 I CB -0.540 37.384 38.000 -0.126 0.000 1.037 548 I HN 0.135 nan 8.210 nan 0.000 0.398 549 L N 0.294 121.427 121.223 -0.149 0.000 2.034 549 L HA -0.342 3.998 4.340 -0.000 0.000 0.217 549 L C 2.317 179.119 176.870 -0.114 0.000 1.077 549 L CA 2.208 56.971 54.840 -0.129 0.000 0.769 549 L CB -0.858 41.155 42.059 -0.076 0.000 0.890 549 L HN 0.479 nan 8.230 nan 0.000 0.435 550 D N 0.024 120.372 120.400 -0.088 0.000 2.084 550 D HA -0.195 4.444 4.640 -0.000 0.000 0.196 550 D C 2.153 178.405 176.300 -0.080 0.000 0.985 550 D CA 1.352 55.310 54.000 -0.070 0.000 0.826 550 D CB -0.247 40.524 40.800 -0.050 0.000 0.978 550 D HN 0.326 nan 8.370 nan 0.000 0.456 551 L N -0.061 121.106 121.223 -0.095 0.000 2.129 551 L HA -0.023 4.317 4.340 -0.000 0.000 0.212 551 L C 1.674 178.480 176.870 -0.106 0.000 1.087 551 L CA 0.472 55.257 54.840 -0.093 0.000 0.757 551 L CB -1.609 40.390 42.059 -0.101 0.000 0.896 551 L HN 0.260 nan 8.230 nan 0.000 0.434 552 L N 0.000 121.130 121.223 -0.155 0.000 2.949 552 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 552 L CA 0.000 54.758 54.840 -0.136 0.000 0.813 552 L CB 0.000 41.945 42.059 -0.190 0.000 0.961 552 L HN 0.000 nan 8.230 nan 0.000 0.502